Pub Date : 2024-11-20DOI: 10.1016/j.inoche.2024.113575
Rimpa Mondal , Sk. Faruque Ahmed , Nillohit Mukherjee
In this work, efforts have been given to address the challenge of rapid detection of the neurotransmitter dopamine in ppb or nanomolar (nM) order without compromising with sensitivity and selectivity. Here, oxygen deficient nickel oxide (NiOx) has been chosen to make composite with partially reduced graphene oxide i.e., p-rGO, which being another multifunctional material bears its own significance for this purpose. An in-situ electrochemical technique was adopted to deposit thin films of NiOx/p-rGO nanocomposite on fluorine doped tin oxide coated glass substrates. The deposited films were thoroughly characterized for structural, phase purity, compositional and morphological aspects. Detailed electrochemical properties and sensing attributes of the fabricated electrodes were established through cyclic voltammetry, differential pulse voltammetry, chronoamperometry and electrochemical impedance spectroscopy. The sensing platform delivered a markedly high value of sensitivity of 24.76 µAµM-1cm−2 towards in-vitro sensing of dopamine taken in ppb order; associated with a very low limit of detection of 22.0 nM, i.e., 4.17 ppb and a very fast response time of 30 ms. The developed sensing platform was found to be robust enough from the point of view of both structural properties and sensing performance. Detailed studies on the effect of temperature, pH and scan rate were also carried out. Analysis of real sample was also executed taking adult human male urine that yielded a promisingly good recovery factor (98 – 100 %) and fairly low relative standard deviation (0.15 – 0.53), making the sensing platform suitable for real life applications.
{"title":"Highly sensitive, selective and rapid in-vitro electrochemical sensing of dopamine achieved on oxygen deficient nickel oxide/partially reduced graphene oxide (NiOx/p-rGO) nanocomposite platform","authors":"Rimpa Mondal , Sk. Faruque Ahmed , Nillohit Mukherjee","doi":"10.1016/j.inoche.2024.113575","DOIUrl":"10.1016/j.inoche.2024.113575","url":null,"abstract":"<div><div>In this work, efforts have been given to address the challenge of rapid detection of the neurotransmitter dopamine in ppb or nanomolar (nM) order without compromising with sensitivity and selectivity. Here, oxygen deficient nickel oxide (NiO<sub>x</sub>) has been chosen to make composite with partially reduced graphene oxide i.e., p-rGO, which being another multifunctional material bears its own significance for this purpose. An in-situ electrochemical technique was adopted to deposit thin films of NiO<sub>x</sub>/p-rGO nanocomposite on fluorine doped tin oxide coated glass substrates. The deposited films were thoroughly characterized for structural, phase purity, compositional and morphological aspects. Detailed electrochemical properties and sensing attributes of the fabricated electrodes were established through cyclic voltammetry, differential pulse voltammetry, chronoamperometry and electrochemical impedance spectroscopy. The sensing platform delivered a markedly high value of sensitivity of 24.76 µAµM<sup>-1</sup>cm<sup>−2</sup> towards in-vitro sensing of dopamine taken in ppb order; associated with a very low limit of detection of 22.0 nM, i.e., 4.17 ppb and a very fast response time of 30 ms. The developed sensing platform was found to be robust enough from the point of view of both structural properties and sensing performance. Detailed studies on the effect of temperature, pH and scan rate were also carried out. Analysis of real sample was also executed taking adult human male urine that yielded a promisingly good recovery factor (98 – 100 %) and fairly low relative standard deviation (0.15 – 0.53), making the sensing platform suitable for real life applications.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113575"},"PeriodicalIF":4.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-20DOI: 10.1016/j.inoche.2024.113577
Md. Aminul Islam , Zahid Ahsan , Mustafizur Rahman , Md. Abdullah , Masud Rana , Nayem Hossain , Mohammad Assaduzzaman Chowdhury
Lithium-ion batteries have become integral to the energy storage industry, driving innovations like electric vehicles, renewable energy systems, and portable electronics. A critical aspect of enhancing LIB performance lies in developing anode materials, which directly influence the batteries’ energy density, life cycle, and safety. In recent years, Machine Learning has emerged as a powerful tool in predicting, designing, and optimizing anode materials. This review explores the integration of ML techniques in advancing anode materials, including data-driven approaches to predicting electrochemical performance, optimizing synthesis processes, and discovering novel materials. Key ML methods such as supervised learning, unsupervised learning, and reinforcement learning are discussed in the context of improving material properties like capacity, conductivity, and stability. The paper also highlights current challenges, including the need for larger datasets, improved interpretability of ML models, and integrationof ML with experimental methods. The insights gained from this review provide a roadmap for future research on leveraging ML in developing next-generation anode materials for LIBs.
锂离子电池已成为储能行业不可或缺的一部分，推动着电动汽车、可再生能源系统和便携式电子产品等创新。提高锂离子电池性能的关键在于开发负极材料，这直接影响到电池的能量密度、生命周期和安全性。近年来，机器学习已成为预测、设计和优化负极材料的有力工具。本综述探讨了如何将 ML 技术整合到负极材料的开发中，包括预测电化学性能、优化合成工艺和发现新型材料的数据驱动方法。在提高材料性能（如容量、电导率和稳定性）的背景下，讨论了关键的 ML 方法，如监督学习、无监督学习和强化学习。论文还强调了当前面临的挑战，包括需要更大的数据集、提高 ML 模型的可解释性以及将 ML 与实验方法相结合。从这篇综述中获得的见解为今后利用 ML 开发下一代锂电池负极材料的研究提供了路线图。
{"title":"Machine learning in advancing anode materials for Lithium-Ion batteries – A review","authors":"Md. Aminul Islam , Zahid Ahsan , Mustafizur Rahman , Md. Abdullah , Masud Rana , Nayem Hossain , Mohammad Assaduzzaman Chowdhury","doi":"10.1016/j.inoche.2024.113577","DOIUrl":"10.1016/j.inoche.2024.113577","url":null,"abstract":"<div><div>Lithium-ion batteries have become integral to the energy storage industry, driving innovations like electric vehicles, renewable energy systems, and portable electronics. A critical aspect of enhancing LIB performance lies in developing anode materials, which directly influence the batteries’ energy density, life cycle, and safety. In recent years, Machine Learning has emerged as a powerful tool in predicting, designing, and optimizing anode materials. This review explores the integration of ML techniques in advancing anode materials, including data-driven approaches to predicting electrochemical performance, optimizing synthesis processes, and discovering novel materials. Key ML methods such as supervised learning, unsupervised learning, and reinforcement learning are discussed in the context of improving material properties like capacity, conductivity, and stability. The paper also highlights current challenges, including the need for larger datasets, improved interpretability of ML models, and integrationof ML with experimental methods. The insights gained from this review provide a roadmap for future research on leveraging ML in developing next-generation anode materials for LIBs.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113577"},"PeriodicalIF":4.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142722751","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-20DOI: 10.1016/j.inoche.2024.113596
K. Park , H.Y. Hong , S.Y. Gwon , E.C. Jeon , M.F.M. Sabri
In this work, Bi1.92Li0.08Sr2Co2Oy/x wt% SiC (1.0 ≤ x ≤ 4.0 wt%) composites are fabricated through a solid-state reaction followed by spark plasma sintering. The resulting composites exhibit plate-like grains and high density. The addition of SiC nanoparticles reduces electrical conductivity due to decreased hole mobility and increases the Seebeck coefficient due to an enhanced scattering factor and effective mass. Furthermore, the incorporation of SiC nanoparticles significantly enhances phonon scattering, thereby reducing phonon thermal conductivity. The Bi1.92Li0.08Sr2Co2Oy/2.0 wt% SiC composite exhibits the largest ZT of 0.17 at 973 K due to its high Seebeck coefficient and low thermal conductivity. Our results demonstrate that incorporating SiC nanoparticles is a highly effective strategy for enhancing the thermoelectric properties of Bi1.92Li0.08Sr2Co2Oy.
{"title":"Enhanced thermoelectric properties of Bi1.92Li0.08Sr2Co2Oy/x wt% SiC composites","authors":"K. Park , H.Y. Hong , S.Y. Gwon , E.C. Jeon , M.F.M. Sabri","doi":"10.1016/j.inoche.2024.113596","DOIUrl":"10.1016/j.inoche.2024.113596","url":null,"abstract":"<div><div>In this work, Bi<sub>1.92</sub>Li<sub>0.08</sub>Sr<sub>2</sub>Co<sub>2</sub>O<em><sub>y</sub></em>/<em>x</em> wt% SiC (1.0 ≤ <em>x</em> ≤ 4.0 wt%) composites are fabricated through a solid-state reaction followed by spark plasma sintering. The resulting composites exhibit plate-like grains and high density. The addition of SiC nanoparticles reduces electrical conductivity due to decreased hole mobility and increases the Seebeck coefficient due to an enhanced scattering factor and effective mass. Furthermore, the incorporation of SiC nanoparticles significantly enhances phonon scattering, thereby reducing phonon thermal conductivity. The Bi<sub>1.92</sub>Li<sub>0.08</sub>Sr<sub>2</sub>Co<sub>2</sub>O<em><sub>y</sub></em>/2.0 wt% SiC composite exhibits the largest <em>ZT</em> of 0.17 at 973 K due to its high Seebeck coefficient and low thermal conductivity. Our results demonstrate that incorporating SiC nanoparticles is a highly effective strategy for enhancing the thermoelectric properties of Bi<sub>1.92</sub>Li<sub>0.08</sub>Sr<sub>2</sub>Co<sub>2</sub>O<em><sub>y</sub></em>.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113596"},"PeriodicalIF":4.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-20DOI: 10.1016/j.inoche.2024.113578
Md.Shahriar Rahman , Apon Kumar Datta , Sahjahan Islam , Md.Mahmudul Hasan , Ushna Das , M.Abu Sayed , Md.Ferdous Wahid , Avijit Ghosh , Dipika Das Ria
Although inorganic metal-halide perovskite solar cells (PSCs) have acquired major strides, the reliance on lead (Pb)-based materials remains a major drawback due to Pb’s toxicity. To explore safer alternatives, this study examines the opto-electronic characteristics of lead-free cubic perovskite FrGeCl3 using first-principles density functional theory (DFT) to appraise its suitability for photovoltaic (PV) applications. The cubic FrGeCl3 demonstrated thermodynamic stability with a negative formation energy. Using Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), key properties were derived and incorporated into the SCAPS-1D simulation framework. Various configurations were tested using SnS2 and ZnSe as electron transport layers (ETLs) and V2O5, CuSCN, and SrCu2O2 as hole transport layers (HTLs). The most favorable performance came from the Back Contact/CuSCN/FrGeCl3/ZnSe/FTO configuration, resulting in a power conversion efficiency (PCE) of 29.39 %. Further optimizations on thickness, interface defect density, doping concentration, and defect concentration led to substantial performance improvements. The role of parasitic resistance in PSC performance was also evaluated. Carbon (C) was proposed as the back contact material. Simulation results yielded promising metrics, including an open-circuit voltage (VOC) of 0.859 V, a short-circuit current density (JSC) of 42.401 mA/cm2, a fill factor (FF) of 82.06 %, and a notable PCE of 29.88 %. This research may contribute significant understanding toward the experimental advancement of FrGeCl3-based PSCs, aiming to improve performance and efficacy in PV technologies.
{"title":"Insights from computational analysis on novel Lead-Free FrGeCl3 perovskite solar cell using DFT and SCAPS-1D","authors":"Md.Shahriar Rahman , Apon Kumar Datta , Sahjahan Islam , Md.Mahmudul Hasan , Ushna Das , M.Abu Sayed , Md.Ferdous Wahid , Avijit Ghosh , Dipika Das Ria","doi":"10.1016/j.inoche.2024.113578","DOIUrl":"10.1016/j.inoche.2024.113578","url":null,"abstract":"<div><div>Although inorganic metal-halide perovskite solar cells (PSCs) have acquired major strides, the reliance on lead (Pb)-based materials remains a major drawback due to Pb’s toxicity. To explore safer alternatives, this study examines the opto-electronic characteristics of lead-free cubic perovskite FrGeCl<sub>3</sub> using first-principles density functional theory (DFT) to appraise its suitability for photovoltaic (PV) applications. The cubic FrGeCl<sub>3</sub> demonstrated thermodynamic stability with a negative formation energy. Using Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), key properties were derived and incorporated into the SCAPS-1D simulation framework. Various configurations were tested using SnS<sub>2</sub> and ZnSe as electron transport layers (ETLs) and V<sub>2</sub>O<sub>5</sub>, CuSCN, and SrCu<sub>2</sub>O<sub>2</sub> as hole transport layers (HTLs). The most favorable performance came from the Back Contact/CuSCN/FrGeCl<sub>3</sub>/ZnSe/FTO configuration, resulting in a power conversion efficiency (PCE) of 29.39 %. Further optimizations on thickness, interface defect density, doping concentration, and defect concentration led to substantial performance improvements. The role of parasitic resistance in PSC performance was also evaluated. Carbon (C) was proposed as the back contact material. Simulation results yielded promising metrics, including an open-circuit voltage (V<sub>OC</sub>) of 0.859 V, a short-circuit current density (J<sub>SC</sub>) of 42.401 mA/cm<sup>2</sup>, a fill factor (FF) of 82.06 %, and a notable PCE of 29.88 %. This research may contribute significant understanding toward the experimental advancement of FrGeCl<sub>3</sub>-based PSCs, aiming to improve performance and efficacy in PV technologies.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113578"},"PeriodicalIF":4.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Concerns arising from the improper use of antibacterial chemicals, which has resulted in antibacterial resistance, environmental pollution, high costs, and so on., have prompted the development of new compounds that offer effective antibacterial agents by gradually releasing over time. In this work [Zn(CH3COO)(cur)(bpy)].CH3OH·2H2O (1), (cur = curcuminate, derived from curcumin, bpy = 2,2′-bipyridine) has been synthesized as an antibacterial inorganic coordination complex by using three different techniques, sonochemical reactions (1S), mechanochemical reactions (1M), and crystallization (1C). These methods were employed to obtain various morphologies and gradual release profiles, with the sonochemical and mechanochemical methods being used for the first time in the synthesis of this compound. To ensure the successful synthesis of the samples, FT-IR spectroscopy, PXRD, BET, SEM, and TGA analysis techniques were used. The results indicated that the samples were synthesized with the correct structure and obtained in nanoscale (1M), microscale (1C) and mixture of both nanoscale and microscale particles (1S). Then the rate of H2O2-sensitive release of curcumin and zinc ions as antibacterial agents from 1 was studied by UV–Vis and ICP-OES methods respectively by monitoring the concentration of released agents for about 120 h (5 days), in two phosphate-buffered solutions (PBS) with different hydrogen peroxide concentration as a simulated normal and infected cell tissues. Compound 1 demonstrated prolonged and gradual release of curcumin and zinc ions. Finally, S. aureus and E. coli bacteria as representatives of Gram-positive and Gram-negative bacteria, respectively, were used to study the antibacterial activity of the samples by the agar well diffusion and MIC/MBC method. Also, the time-kill kinetics of bacteria by samples investigated. All antibacterial analyses demonstrated significant and potent antibacterial activity of compound 1. The high antibacterial efficiency of 1, especially 1C, is clearly demonstrated when compared to previous studies. It is possible to prevent the creation of antibacterial resistance as well as numerous environmental pollutions by using such compounds with the gradual release agents.
{"title":"H2O2-sensitive release of curcumin and zinc in normal and infected simulated cell tissues from a curcumin-zinc coordination complex with prolonged antibacterial activity","authors":"Alireza Davoodi , Kamran Akhbari , Mohammadreza Alirezvani","doi":"10.1016/j.inoche.2024.113599","DOIUrl":"10.1016/j.inoche.2024.113599","url":null,"abstract":"<div><div>Concerns arising from the improper use of antibacterial chemicals, which has resulted in antibacterial resistance, environmental pollution, high costs, and so on., have prompted the development of new compounds that offer effective antibacterial agents by gradually releasing over time. In this work [Zn(CH<sub>3</sub>COO)(cur)(bpy)].CH<sub>3</sub>OH·2H<sub>2</sub>O (<strong>1</strong>), (cur = curcuminate, derived from curcumin, bpy = 2,2′-bipyridine) has been synthesized as an antibacterial inorganic coordination complex by using three different techniques, sonochemical reactions (<strong>1S</strong>), mechanochemical reactions (<strong>1M</strong>), and crystallization (<strong>1C</strong>). These methods were employed to obtain various morphologies and gradual release profiles, with the sonochemical and mechanochemical methods being used for the first time in the synthesis of this compound. To ensure the successful synthesis of the samples, FT-IR spectroscopy, PXRD, BET, SEM, and TGA analysis techniques were used. The results indicated that the samples were synthesized with the correct structure and obtained in nanoscale (<strong>1M</strong>), microscale (<strong>1C</strong>) and mixture of both nanoscale and microscale particles (<strong>1S</strong>). Then the rate of H<sub>2</sub>O<sub>2</sub>-sensitive release of curcumin and zinc ions as antibacterial agents from <strong>1</strong> was studied by UV–Vis and ICP-OES methods respectively by monitoring the concentration of released agents for about 120 h (5 days), in two phosphate-buffered solutions (PBS) with different hydrogen peroxide concentration as a simulated normal and infected cell tissues. Compound <strong>1</strong> demonstrated prolonged and gradual release of curcumin and zinc ions. Finally, <em>S. aureus</em> and <em>E. coli</em> bacteria as representatives of Gram-positive and Gram-negative bacteria, respectively, were used to study the antibacterial activity of the samples by the agar well diffusion and MIC/MBC method. Also, the time-kill kinetics of bacteria by samples investigated. All antibacterial analyses demonstrated significant and potent antibacterial activity of compound <strong>1</strong>. The high antibacterial efficiency of <strong>1</strong>, especially <strong>1C</strong>, is clearly demonstrated when compared to previous studies. It is possible to prevent the creation of antibacterial resistance as well as numerous environmental pollutions by using such compounds with the gradual release agents.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113599"},"PeriodicalIF":4.4,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-19DOI: 10.1016/j.inoche.2024.113572
Muneer Hussain , Abrar Hussain , Anjum Hussain , Syed Mustansar Abbas , Muhammad Tahir Khan , Faisal Katib Alanazi , Naif Ahmed Alshehri
The facile sol–gel method is used to synthesize Zn1-xCuxFe2O4 (0 ≤ x ≤ 0.4) nanoparticles and tested as LIBs anode. The research demonstrated the successful substitution of Zn+2 with Cu+2 ions within the cubic spinel framework of ZnFe2O4. The average crystalline size of the prepared samples confirmed by XRD ranged from 40.98 to 31.40 nm. FESEM and EDS analyses revealed particle morphologies and elemental distributions, with average particle sizes ranging from 30 to 40 nm. A higher Cu concentration correlates with a lower band gap energy, as indicated by DRS analysis. The incorporation of dopants into ZnFe2O4 significantly improves its overall electrical conductivity, leading to enhanced electrochemical performance when utilized as an anode in LIBs. The Zn1-xCuxFe2O4 (x = 0.2), attains the highest specific surface area of 206.4 m2 g−1 and exhibits an average pore size of about 12 nm. The Zn1-xCuxFe2O4 (x = 0.2) electrode delivered maximum initial charge/discharge specific capacities of 1472.8/1274.5 mAh g−1, resulting in a coulombic efficiency of 86.5 %. In comparison to pure ZnFe2O4, which delivered a specific capacity of only 794.7 mAh g−1 after 100 cycles, the Zn1-xCuxFe2O4 (x = 0.2) electrode demonstrated remarkable cycling stability by maintaining a capacity of 910.1 mAh g−1 at a current density of 0.1 A g−1. Additionally, the electrode exhibited outstanding rate performance characteristics, maintaining a specific capacity of 788.0 mAh g−1 at a high current density of 5.0 A/g. The superior electrochemical results obtained for Zn1-xCuxFe2O4 (x = 0.2) demonstrate its potential as a high-performance electrode material for battery technology.
{"title":"Optimizing ZnFe2O4 with copper substitution for improved lithium storage performance","authors":"Muneer Hussain , Abrar Hussain , Anjum Hussain , Syed Mustansar Abbas , Muhammad Tahir Khan , Faisal Katib Alanazi , Naif Ahmed Alshehri","doi":"10.1016/j.inoche.2024.113572","DOIUrl":"10.1016/j.inoche.2024.113572","url":null,"abstract":"<div><div>The facile sol–gel method is used to synthesize Zn<sub>1-x</sub>Cu<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (0 ≤ x ≤ 0.4) nanoparticles and tested as LIBs anode. The research demonstrated the successful substitution of Zn<sup>+2</sup> with Cu<sup>+2</sup> ions within the cubic spinel framework of ZnFe<sub>2</sub>O<sub>4</sub>. The average crystalline size of the prepared samples confirmed by XRD ranged from 40.98 to 31.40 nm. FESEM and EDS analyses revealed particle morphologies and elemental distributions, with average particle sizes ranging from 30 to 40 nm. A higher Cu concentration correlates with a lower band gap energy, as indicated by DRS analysis. The incorporation of dopants into ZnFe<sub>2</sub>O<sub>4</sub> significantly improves its overall electrical conductivity, leading to enhanced electrochemical performance when utilized as an anode in LIBs. The Zn<sub>1-x</sub>Cu<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.2), attains the highest specific surface area of 206.4 m<sup>2</sup> g<sup>−1</sup> and exhibits an average pore size of about 12 nm. The Zn<sub>1-x</sub>Cu<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.2) electrode delivered maximum initial charge/discharge specific capacities of 1472.8/1274.5 mAh g<sup>−1</sup>, resulting in a coulombic efficiency of 86.5 %. In comparison to pure ZnFe<sub>2</sub>O<sub>4</sub>, which delivered a specific capacity of only 794.7 mAh g<sup>−1</sup> after 100 cycles, the Zn<sub>1-x</sub>Cu<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.2) electrode demonstrated remarkable cycling stability by maintaining a capacity of 910.1 mAh g<sup>−1</sup> at a current density of 0.1 A g<sup>−1</sup>. Additionally, the electrode exhibited outstanding rate performance characteristics, maintaining a specific capacity of 788.0 mAh g<sup>−1</sup> at a high current density of 5.0 A/g. The superior electrochemical results obtained for Zn<sub>1-x</sub>Cu<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.2) demonstrate its potential as a high-performance electrode material for battery technology.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113572"},"PeriodicalIF":4.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142707353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Recently, the layered metal dichalcogenides (LMDs) such as tin disulfide (SnS2) has engrossed significant attention because of their n-type semiconducting tunable properties. A hydrothermal method was employed for the synthesis of SnS2 nanostructures by varying reaction temperatures i.e. 160, 170 and 180 °C. To determine the crystallographic, micro-structural, morphological, elemental compositions, thermal and optical properties of the prepared samples, various characterizations such as XRD, Raman spectroscopy, FTIR, FESEM, EDS XPS, TGA, PL and UV spectroscopy were employed. The structural analysis revealed the hexagonal phase formation of prepared SnS2 nanostructures with space group symmetry of P63mc (layer group no.: 186) in all the prepared samples. The sample prepared at 160 °C also exhibit orthorhombic crystal phase of SnS along with SnS2 crystal phase. The intensity of diffraction peaks increased with rise in growth temperature which infers the crystallinity improvement and crystallite size growth. Raman and FTIR spectroscopy also confirm the formation of SnS2 phase in synthesized samples. FESEM analysis showed the development of hexagonal shaped nanostructures for all the prepared samples. Elemental analysis showed the improvement of stoichiometry of SnS2 with increase in reaction temperature. XPS results inferred the existence of Sn and S with +4 and −2 energy states respectively, confirmed the formation of SnS2. The optical property analysis shows the emission in visible region. Furthermore, the band gap values get decreased i.e. 2.42 eV–2.34 eV with increase in growth temperature. Also, the refractive index of the synthesized samples was determined by various empirical models. The improvement of linear optical susceptibility (χ(1)), nonlinear refractive index (n2) and nonlinear optical susceptibility (χ(3)) suggest the usefulness of synthesized nanostructures in optical and photonic applications. Engineering of different properties of SnS2 nanostructures with reaction temperatures suggests the potential usage of these nanostructures for optoelectronic applications.
{"title":"Unveiling the role of temperature on structural, compositional, morphological, thermal and optical properties of hydrothermally synthesized SnS2 nanostructures","authors":"Sawini , Kulwinder Singh , Abhishek Kumar , Deepak Kumar , Ankit Kumar , Ashish Kumar , Sanjoy Kr Mahatha , Seepana Praveenkumar","doi":"10.1016/j.inoche.2024.113548","DOIUrl":"10.1016/j.inoche.2024.113548","url":null,"abstract":"<div><div>Recently, the layered metal dichalcogenides (LMDs) such as tin disulfide (SnS<sub>2</sub>) has engrossed significant attention because of their n-type semiconducting tunable properties. A hydrothermal method was employed for the synthesis of SnS<sub>2</sub> nanostructures by varying reaction temperatures i.e. 160, 170 and 180 °C. To determine the crystallographic, micro-structural, morphological, elemental compositions, thermal and optical properties of the prepared samples, various characterizations such as XRD, Raman spectroscopy, FTIR, FESEM, EDS XPS, TGA, PL and UV spectroscopy were employed. The structural analysis revealed the hexagonal phase formation of prepared SnS<sub>2</sub> nanostructures with space group symmetry of P6<sub>3</sub>mc (layer group no.: 186) in all the prepared samples. The sample prepared at 160 °C also exhibit orthorhombic crystal phase of SnS along with SnS<sub>2</sub> crystal phase. The intensity of diffraction peaks increased with rise in growth temperature which infers the crystallinity improvement and crystallite size growth. Raman and FTIR spectroscopy also confirm the formation of SnS<sub>2</sub> phase in synthesized samples. FESEM analysis showed the development of hexagonal shaped nanostructures for all the prepared samples. Elemental analysis showed the improvement of stoichiometry of SnS<sub>2</sub> with increase in reaction temperature. XPS results inferred the existence of Sn and S with +4 and −2 energy states respectively, confirmed the formation of SnS<sub>2</sub>. The optical property analysis shows the emission in visible region. Furthermore, the band gap values get decreased i.e. 2.42 eV–2.34 eV with increase in growth temperature. Also, the refractive index of the synthesized samples was determined by various empirical models. The improvement of linear optical susceptibility (χ<sup>(1)</sup>), nonlinear refractive index (n<sub>2</sub>) and nonlinear optical susceptibility (χ<sup>(3)</sup>) suggest the usefulness of synthesized nanostructures in optical and photonic applications. Engineering of different properties of SnS<sub>2</sub> nanostructures with reaction temperatures suggests the potential usage of these nanostructures for optoelectronic applications.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113548"},"PeriodicalIF":4.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-19DOI: 10.1016/j.inoche.2024.113594
Tahmeena Khan , Saman Raza , Kulsum Hashmi , Abdul Rahman Khan
Today nanotechnology is considered the most promising field in science, with much research dedicated to synthesising novel nanoparticles (NPs) with unique properties and their application in various fields of life. Particularly, the use of NPs in medicine is extremely important as it has revolutionized medicinal chemistry, providing advanced treatment options for various diseases. The synthesis of NPs by conventional methods however poses environmental risks and hence, the biogenic synthesis to produce plant-based nanoparticles is proving to be quite useful. Metal based NPs have known therapeutic activity as antibacterial, antifungal, antioxidant and anticancer agents etc. They cause apoptosis and generate reactive oxygen species (ROS). Furthermore, they are also implemented in surgical implants and bone cements etc. Noble metals like Ag, Au, Pt and Pd are valued for their therapeutic properties which have been documented over centuries. The review explores recent developments in the plant-based synthesis of NPs of noble metals and their therapeutic applications and elucidation of the molecular mechanism of the biogenic synthesis which is required to obtain nanoparticles with controlled morphological features and would help in the facile synthesis enabling biotransformation.
{"title":"Recent advancements in the plant-based synthesis and mechanistic insights of noble metal nanoparticles and their therapeutic applications","authors":"Tahmeena Khan , Saman Raza , Kulsum Hashmi , Abdul Rahman Khan","doi":"10.1016/j.inoche.2024.113594","DOIUrl":"10.1016/j.inoche.2024.113594","url":null,"abstract":"<div><div>Today nanotechnology is considered the most promising field in science, with much research dedicated to synthesising novel nanoparticles (NPs) with unique properties and their application in various fields of life. Particularly, the use of NPs in medicine is extremely important as it has revolutionized medicinal chemistry, providing advanced treatment options for various diseases. The synthesis of NPs by conventional methods however poses environmental risks and hence, the biogenic synthesis to produce plant-based nanoparticles is proving to be quite useful. Metal based NPs have known therapeutic activity as antibacterial, antifungal, antioxidant and anticancer agents etc. They cause apoptosis and generate reactive oxygen species (ROS). Furthermore, they are also implemented in surgical implants and bone cements etc. Noble metals like Ag, Au, Pt and Pd are valued for their therapeutic properties which have been documented over centuries. The review explores recent developments in the plant-based synthesis of NPs of noble metals and their therapeutic applications and elucidation of the molecular mechanism of the biogenic synthesis which is required to obtain nanoparticles with controlled morphological features and would help in the facile synthesis enabling biotransformation.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113594"},"PeriodicalIF":4.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142707166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study focused on the comparative analysis of the adsorption of cationic safranine O (SF+) and anionic acid blue 25 (AB−) on (1 1 0) surface of magnesium, manganese, zinc, and nickel metal iodides using DFT and molecular dynamics (MD) simulation. The nature of the interactions has been thoroughly investigated by the HOMO/LUMO energy gap, global reactivity descriptors, Mulliken charge distribution, molecular electrostatic potential (MEP) map, adsorption energy, and natural bond orbital (NBO) analysis. The reactivity of the two dyes was compared based on the LUMO and HOMO energy levels. It was found that SF+ with a LUMO value of −0.991 eV and lower energy gap of 1.184 eV exhibits an electrophilic characteristic and high ability to be strongly adsorbed on the MI2. However, AB− exhibits a higher energy gap of 5.854 eV, indicating its lower reactivity compared to SF+. Mulliken charge distribution of the dyes and their MEP map also showed strongly negative and strongly positive sites. Subsequently, the stabilizing interactions of hyper-conjugation and charge delocalization have been evaluated. In addition, the MD simulation was employed to elucidate the mechanism of the dye’s adsorption on the adsorbent surfaces. The results suggest that the dyes are adsorbed on the four metal iodides in a close parallel position with less adsorption energy for SF+ compared to AB−. Finally, it was found that the Van der Waals forces are predominant in the adsorption process suggesting a physisorption mechanism in accordance with RDF analysis.
{"title":"Comparative theoretical analysis on the adsorption of cationic and anionic dyes on metal iodides in water","authors":"Wafaa Boumya , Malika Khnifira , Habiba Khiar , Abdelhakim Elmouwahidi , Alaâeddine Elhalil , Savas Kaya , Noureddine Barka , Mohamed Abdennouri","doi":"10.1016/j.inoche.2024.113595","DOIUrl":"10.1016/j.inoche.2024.113595","url":null,"abstract":"<div><div>This study focused on the comparative analysis of the adsorption of cationic safranine O (SF<sup>+</sup>) and anionic acid blue 25 (AB<sup>−</sup>) on (1 1 0) surface of magnesium, manganese, zinc, and nickel metal iodides using DFT and molecular dynamics (MD) simulation. The nature of the interactions has been thoroughly investigated by the HOMO/LUMO energy gap, global reactivity descriptors, Mulliken charge distribution, molecular electrostatic potential (MEP) map, adsorption energy, and natural bond orbital (NBO) analysis. The reactivity of the two dyes was compared based on the LUMO and HOMO energy levels. It was found that SF<sup>+</sup> with a LUMO value of −0.991 eV and lower energy gap of 1.184 eV exhibits an electrophilic characteristic and high ability to be strongly adsorbed on the MI<sub>2</sub>. However, AB<sup>−</sup> exhibits a higher energy gap of 5.854 eV, indicating its lower reactivity compared to SF<sup>+</sup>. Mulliken charge distribution of the dyes and their MEP map also showed strongly negative and strongly positive sites. Subsequently, the stabilizing interactions of hyper-conjugation and charge delocalization have been evaluated. In addition, the MD simulation was employed to elucidate the mechanism of the dye’s adsorption on the adsorbent surfaces. The results suggest that the dyes are adsorbed on the four metal iodides in a close parallel position with less adsorption energy for SF<sup>+</sup> compared to AB<sup>−</sup>. Finally, it was found that the Van der Waals forces are predominant in the adsorption process suggesting a physisorption mechanism in accordance with RDF analysis.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113595"},"PeriodicalIF":4.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-19DOI: 10.1016/j.inoche.2024.113555
Khawla Ben Brahim , Hannachi Nejeh , Najoua Weslati , Mohamed Tliha , Sami Znaidia , Abderrazek Oueslati
Owing to their distinct molecular architectures that alternately stack sheets of organic and inorganic constituents, hybrid materials represent an intriguing class of compositions. Within this highlighting, we have investigated the structural and the optical properties of two organic–inorganic hybrid compounds [N(CnH2n+1)4]2SnBr6 (n = 1,2) and [N(CH3)4]2SnBr6 prepared by slow evaporation technique. A room-temperature X-ray powder diffraction was used to verify the materials’ purity. The Lebai refinement of the patterns confirms the pure phases of the materials. The (TMA)2SnBr6 ((TMA = Tetramethylammonium = N(CH3)4) material crystallizes with a cell parameter of a = 13.5621 Å in the cubic system (Fm3m space group). Whereas (TEA)2SnBr6 ((TEA = Tetraethylammonium = N(C2H5)4) compound crystallizes with parameters a = b = 10.6897 Å and c = 42.5859 Å in the trigonal-centrosymmetric space group R-3c (167). The semiconductor nature is confirmed by an optical absorption experiment, with a band gap of around 2.79 eV and 2.74 eV for the (TMA)2SnBr6 and (TEA)2SnBr6, respectively. Such energy gap values, considerable visible light absorption, and other factors suggest that these semi-conducting materials are better suited for solar cells that use green and blue-green light. These organic–inorganic materials have garnered significant interest in solar cells, light-emitting diodes (LEDs), and photodetectors because of their tunable band gap and straightforward manufacturing procedure.
由于其独特的分子结构交替堆叠着有机和无机成分的薄片，杂化材料代表了一类引人入胜的成分。在这一重点范围内，我们研究了通过缓慢蒸发技术制备的两种有机-无机杂化物[N(CnH2n+1)4]2SnBr6（n = 1,2）和[N(CH3)4]2SnBr6的结构和光学特性。室温 X 射线粉末衍射验证了材料的纯度。对图案进行的莱白细化证实了材料的纯相。(TMA)2SnBr6 （(TMA = 四甲基铵 = N(CH3)4）材料在立方体系（Fm3m 空间群）中的晶胞参数为 a = 13.5621 Å。而 (TEA)2SnBr6 （(TEA = 四乙基铵 = N(C2H5)4）化合物的结晶参数为 a = b = 10.6897 Å 和 c = 42.5859 Å，属于三方-五方对称空间群 R-3c (167)。(TMA)2SnBr6 和 (TEA)2SnBr6 的带隙分别约为 2.79 eV 和 2.74 eV。这样的能隙值、对可见光的大量吸收以及其他因素表明，这些半导电材料更适合用于使用绿光和蓝绿光的太阳能电池。由于这些有机无机材料具有可调带隙和简单的制造程序，它们在太阳能电池、发光二极管（LED）和光检测器领域引起了极大的兴趣。
{"title":"Structural and optical properties of semi-conductor organic–inorganic hybrid components ([N(CnH2n+1)4]2SnBr6 (n = 1;2)): Potential applications in solar cells, LEDs and photodetectors","authors":"Khawla Ben Brahim , Hannachi Nejeh , Najoua Weslati , Mohamed Tliha , Sami Znaidia , Abderrazek Oueslati","doi":"10.1016/j.inoche.2024.113555","DOIUrl":"10.1016/j.inoche.2024.113555","url":null,"abstract":"<div><div>Owing to their distinct molecular architectures that alternately stack sheets of organic and inorganic constituents, hybrid materials represent an intriguing class of compositions. Within this highlighting, we have investigated the structural and the optical properties of two organic–inorganic hybrid compounds [N(C<sub>n</sub>H<sub>2n+1</sub>)<sub>4</sub>]<sub>2</sub>SnBr<sub>6</sub> (n = 1,2) and [N(CH<sub>3</sub>)<sub>4</sub>]<sub>2</sub>SnBr<sub>6</sub> prepared by slow evaporation technique. A room-temperature X-ray powder diffraction was used to verify the materials’ purity. The Lebai refinement of the patterns confirms the pure phases of the materials. The (TMA)<sub>2</sub>SnBr<sub>6</sub> ((TMA = Tetramethylammonium = N(CH<sub>3</sub>)<sub>4</sub>) material crystallizes with a cell parameter of a = 13.5621 Å in the cubic system (Fm3m space group). Whereas (TEA)<sub>2</sub>SnBr<sub>6</sub> ((TEA = Tetraethylammonium = N(C<sub>2</sub>H<sub>5</sub>)<sub>4</sub>) compound crystallizes with parameters a = b = 10.6897 Å and c = 42.5859 Å in the trigonal-centrosymmetric space group R-3c (167). The semiconductor nature is confirmed by an optical absorption experiment, with a band gap of around 2.79 eV and 2.74 eV for the (TMA)<sub>2</sub>SnBr<sub>6</sub> and (TEA)<sub>2</sub>SnBr<sub>6,</sub> respectively. Such energy gap values, considerable visible light absorption, and other factors suggest that these semi-conducting materials are better suited for solar cells that use green and blue-green light. These organic–inorganic materials have garnered significant interest in solar cells, light-emitting diodes (LEDs), and photodetectors because of their tunable band gap and straightforward manufacturing procedure.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"171 ","pages":"Article 113555"},"PeriodicalIF":4.4,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142722750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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