Pub Date : 2024-10-20DOI: 10.1016/j.jpcs.2024.112383
R.H. Aguilera-del-Toro , A. Garcia-Garcia , A. Moreno-Bárcenas , F. Aguilera-Granja
We investigate the adsorption of As nano-clusters on graphene sheets in various environments, including vacancies and anchors with Fe and/or O impurities. To achieve this, we conducted Density-Functional Theoretical (DFT) calculations using the freely distributed SIESTA code. Our findings reveal a direct correlation between the number of vacancies and the adsorption energy, indicating that a higher number of vacancies result in higher adsorption of As-clusters. Additionally, as the As-cluster size increases, the adsorption energy decreases. Furthermore, our results suggest that transition metal impurities (such as Fe) serve as effective elements for functionalizing graphene facilitating the adsorption of metallic clusters in this way, making it suitable for applications in wastewater filtration or the purification of toxic elements in water. Finally, we address finite size effects on the adsorption of graphene sheets by perform calculations on graphene flakes of different sizes saturated in different ways.
我们研究了 As 纳米团簇在各种环境下对石墨烯薄片的吸附，包括空位和含有 Fe 和/或 O 杂质的锚。为此，我们使用免费发布的 SIESTA 代码进行了密度函数理论（DFT）计算。我们的研究结果表明，空位数量与吸附能之间存在直接的相关性，表明空位数量越多，As-簇的吸附能越高。此外，随着 Asn 簇大小的增加，吸附能也会降低。此外，我们的研究结果表明，过渡金属杂质（如铁）可作为功能化石墨烯的有效元素，以这种方式促进金属簇的吸附，使其适用于废水过滤或水中有毒元素的净化。最后，我们通过对以不同方式饱和的不同大小的石墨烯薄片进行计算，探讨了有限尺寸对石墨烯薄片吸附的影响。
{"title":"Adsorption of As nano-clusters on different graphene environments","authors":"R.H. Aguilera-del-Toro , A. Garcia-Garcia , A. Moreno-Bárcenas , F. Aguilera-Granja","doi":"10.1016/j.jpcs.2024.112383","DOIUrl":"10.1016/j.jpcs.2024.112383","url":null,"abstract":"<div><div>We investigate the adsorption of As nano-clusters on graphene sheets in various environments, including vacancies and anchors with Fe and/or O impurities. To achieve this, we conducted Density-Functional Theoretical (DFT) calculations using the freely distributed SIESTA code. Our findings reveal a direct correlation between the number of vacancies and the adsorption energy, indicating that a higher number of vacancies result in higher adsorption of As-clusters. Additionally, as the As<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span>-cluster size increases, the adsorption energy decreases. Furthermore, our results suggest that transition metal impurities (such as Fe) serve as effective elements for functionalizing graphene facilitating the adsorption of metallic clusters in this way, making it suitable for applications in wastewater filtration or the purification of toxic elements in water. Finally, we address finite size effects on the adsorption of graphene sheets by perform calculations on graphene flakes of different sizes saturated in different ways.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112383"},"PeriodicalIF":4.3,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-19DOI: 10.1016/j.jpcs.2024.112392
Ali Alsalme , Huda Alsaeedi , M. Fayez , Khaled M.A. Elmoneim , Ayman Soltan , Michel Fahmy , M.A. Ahmed
An effective Zr(HPO4)2/g-C3N4 S-scheme heterojunction was synthesized by sonochemical coupling of Zr(HPO4)2 nanoparticles as an oxidative photocatalyst [EVB = +3.0 eV] with g-C3N4 nanosheets as an effective reductive photocatalyst [ECB = −1.25 eV] for photocatalytic degradation of rhodamine B dye under natural solar radiation of 1000 W power. The physicochemical properties of the as-synthesized heterojunctions were investigated by X-ray diffraction [XRD], N2-adsorption-desorption isotherm, diffuse reflectance spectrum [DRS], photoluminescence [PL], scanning electron microscope [SEM], X-ray photoelectron spectroscope [XPS], and high resolution transmission electron microscope [HRTEM]. The experimental results implied the agglomeration of Zr(HPO4)2 nanoparticles on g-C3N4 sheets which reduced the specific surface area of the solid specimen from 88 to 21 m2/g. The significant increase in the photocatalytic degradation rate of RhB dye with introducing Zr(HPO4)2 nanoparticles implied that Zr(HPO4)2 plays a crucial role in reducing the band gap energy and remarkable increasing in the rate of electron-hole separation. The photocatalytic experiments implied that incorporation of 5 wt% Zr(HPO4)2 on g-C3N4 sheets destroyed 98 % of RhB dye during 3 h of light illumination with pseudo-first-order rate of 0.048 min−1. The remarkable enhancement in the photocatalytic performance of Zr(HPO4)2/g-C3N4 heterojunctions was ascribed to successful generation of an effective S-scheme heterojunction with strong redox power, utilizing of both hydroxyl and superoxide radicals in the degradation process and limiting the electron-hole recombination rate. Based on scavenger experiments and terephthalic acid PL analysis, the S-scheme pathway was chosen as the proposed mechanism for photocatalytic charge transfer. The as-synthesized Zr(HPO4)2/g-C3N4 heterojunction with exceptional redox power is considered a novel candidate for destructing organic pollutants that exist in industrial wastewater.
{"title":"Sonochemical preparation of powerful S-scheme Zr(HPO4)2/g-C3N4 heterojunction for photocatalytic degradation of rhodamine B under natural solar radiations","authors":"Ali Alsalme , Huda Alsaeedi , M. Fayez , Khaled M.A. Elmoneim , Ayman Soltan , Michel Fahmy , M.A. Ahmed","doi":"10.1016/j.jpcs.2024.112392","DOIUrl":"10.1016/j.jpcs.2024.112392","url":null,"abstract":"<div><div>An effective Zr(HPO<sub>4</sub>)<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub> S-scheme heterojunction was synthesized by sonochemical coupling of Zr(HPO<sub>4</sub>)<sub>2</sub> nanoparticles as an oxidative photocatalyst [E<sub>VB</sub> = +3.0 eV] with g-C<sub>3</sub>N<sub>4</sub> nanosheets as an effective reductive photocatalyst [E<sub>CB</sub> = −1.25 eV] for photocatalytic degradation of rhodamine B dye under natural solar radiation of 1000 W power. The physicochemical properties of the as-synthesized heterojunctions were investigated by X-ray diffraction [XRD], N<sub>2</sub>-adsorption-desorption isotherm, diffuse reflectance spectrum [DRS], photoluminescence [PL], scanning electron microscope [SEM], X-ray photoelectron spectroscope [XPS], and high resolution transmission electron microscope [HRTEM]. The experimental results implied the agglomeration of Zr(HPO<sub>4</sub>)<sub>2</sub> nanoparticles on g-C<sub>3</sub>N<sub>4</sub> sheets which reduced the specific surface area of the solid specimen from 88 to 21 m<sup>2</sup>/g. The significant increase in the photocatalytic degradation rate of RhB dye with introducing Zr(HPO<sub>4</sub>)<sub>2</sub> nanoparticles implied that Zr(HPO<sub>4</sub>)<sub>2</sub> plays a crucial role in reducing the band gap energy and remarkable increasing in the rate of electron-hole separation. The photocatalytic experiments implied that incorporation of 5 wt% Zr(HPO<sub>4</sub>)<sub>2</sub> on g-C<sub>3</sub>N<sub>4</sub> sheets destroyed 98 % of RhB dye during 3 h of light illumination with pseudo-first-order rate of 0.048 min<sup>−1</sup>. The remarkable enhancement in the photocatalytic performance of Zr(HPO<sub>4</sub>)<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub> heterojunctions was ascribed to successful generation of an effective S-scheme heterojunction with strong redox power, utilizing of both hydroxyl and superoxide radicals in the degradation process and limiting the electron-hole recombination rate. Based on scavenger experiments and terephthalic acid PL analysis, the S-scheme pathway was chosen as the proposed mechanism for photocatalytic charge transfer. The as-synthesized Zr(HPO<sub>4</sub>)<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub> heterojunction with exceptional redox power is considered a novel candidate for destructing organic pollutants that exist in industrial wastewater.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112392"},"PeriodicalIF":4.3,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
III-V thin-film solar cells (SCs) have shown exceptional optoelectronic properties and remarkable power conversion efficiency (PCE), attributed to their outstanding charge transport, efficient photon trapping, adaptability, and recycling of photons. In particular, incorporating anti-reflective coatings (ARCs) made from wide-bandgap oxides has proven effective in reducing optical losses, with reductions as low as 20 % being reported. Furthermore, the use of carrier-selective contacts in these designs not only eliminates the need for complex doped junctions but also simplifies the fabrication process, further enhancing their performance. Despite these advancements, relatively few studies have explored the integration of both ARCs and carrier-selective contacts in gallium arsenide (GaAs)-based thin-film solar cells. This gap represents a significant opportunity for improving the efficiency and performance of these devices. To address this, we present a GaAs thin-film solar cell incorporating an ARC layer for enhanced light-trapping and optimized photon absorption. In addition, we integrate carrier-selective contacts using titanium dioxide (TiO2) as the electron transport layer and molybdenum oxide (MoO3) as the hole transport layer, ensuring effective charge separation and collection. Our optical analysis demonstrates that, with an optimized ARC thickness, the optical losses in the 380 nm-thick GaAs absorber layer can be limited to 20 %. Moreover, by maintaining a surface recombination velocity (SRV) of 103 cm/s and a carrier lifetime of 10μs, the proposed design achieves an impressive PCE of approximately 23 %. This study highlights the potential of combining ARCs and carrier-selective contacts to push the performance of GaAs thin-film solar cells to new heights, paving the way for more efficient, and cost-effective photovoltaic technologies.
{"title":"Design perspectives of a thin film GaAs solar cell integrated with Carrier Selective contacts and anti-reflection coatings: Optical and device analysis","authors":"D.V. Prashant , Suneet Kumar Agnihotri , Abhijit Biswas , Dip Prakash Samajdar","doi":"10.1016/j.jpcs.2024.112396","DOIUrl":"10.1016/j.jpcs.2024.112396","url":null,"abstract":"<div><div>III-V thin-film solar cells (SCs) have shown exceptional optoelectronic properties and remarkable power conversion efficiency (PCE), attributed to their outstanding charge transport, efficient photon trapping, adaptability, and recycling of photons. In particular, incorporating anti-reflective coatings (ARCs) made from wide-bandgap oxides has proven effective in reducing optical losses, with reductions as low as 20 % being reported. Furthermore, the use of carrier-selective contacts in these designs not only eliminates the need for complex doped junctions but also simplifies the fabrication process, further enhancing their performance. Despite these advancements, relatively few studies have explored the integration of both ARCs and carrier-selective contacts in gallium arsenide (GaAs)-based thin-film solar cells. This gap represents a significant opportunity for improving the efficiency and performance of these devices. To address this, we present a GaAs thin-film solar cell incorporating an ARC layer for enhanced light-trapping and optimized photon absorption. In addition, we integrate carrier-selective contacts using titanium dioxide (TiO<sub>2</sub>) as the electron transport layer and molybdenum oxide (MoO<sub>3</sub>) as the hole transport layer, ensuring effective charge separation and collection. Our optical analysis demonstrates that, with an optimized ARC thickness, the optical losses in the 380 nm-thick GaAs absorber layer can be limited to 20 %. Moreover, by maintaining a surface recombination velocity (SRV) of 10<sup>3</sup> cm/s and a carrier lifetime of 10μs, the proposed design achieves an impressive PCE of approximately 23 %. This study highlights the potential of combining ARCs and carrier-selective contacts to push the performance of GaAs thin-film solar cells to new heights, paving the way for more efficient, and cost-effective photovoltaic technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112396"},"PeriodicalIF":4.3,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-18DOI: 10.1016/j.jpcs.2024.112394
Shaan Bibi Jaffri , Khuram Shahzad Ahmad , Bhumikaben Makawana , Ram K. Gupta , Mostafa A. Abdel-Maksoud , Abdul Malik , Wahidah H. Al-Qahtani
During this period of increasing energy use, the scientific community and energy stakeholders have been closely monitoring electrochemical energy storage. In an attempt to enhance the functionality of charge storage devices, diethyldithiocarbamate ligand is employed as a chelating agent during the production of the novel BaS3: Ni2S3: Sb2S3. The semiconductor BaS3: Ni2S3: Sb2S3, which was made in an environmentally friendly manner, showed good photoactivity due to its 2.97 eV energy band gap and light absorption. The resultant chalcogenide had an average crystallite size of 19.69 nm and displayed outstanding crystallinity with mixed crystallographic phases. Furthermore, infrared spectroscopy was used to investigate metallic sulfide connections, and the findings indicated that they varied between 500 and 875 cm−1. This chalcogenide featured varied sites for electrochemical reactions due to its morphology. The electrochemical performance of BaS3: Ni2S3: Sb2S3 was assessed using a conventional three-electrode setup. With a specific capacitance of up to 1019.4 F g−1 and a power density of 11931.26 W kg−1, BaS3: Ni2S3: Sb2S3 has proven to be an excellent electrode material for energy storage. This remarkable electrochemical performance was further reinforced by the comparable series resistance (Rs) of 0.57 Ω. During electrocatalysis, the electrode produced an OER overpotential with a Tafel slope of 348 mV and 119 mV dec−1. In contrast, the overpotential and Tafel slope in terms of the HER activity and were 211 mV and 100 mV/dec, respectively.
{"title":"Amplifying energy storage and production efficiency: Utilizing BaS3: Ni2S3: Sb2S3 synthesized from dithiocarbamate precursors for enhanced and sustainable energy solutions","authors":"Shaan Bibi Jaffri , Khuram Shahzad Ahmad , Bhumikaben Makawana , Ram K. Gupta , Mostafa A. Abdel-Maksoud , Abdul Malik , Wahidah H. Al-Qahtani","doi":"10.1016/j.jpcs.2024.112394","DOIUrl":"10.1016/j.jpcs.2024.112394","url":null,"abstract":"<div><div>During this period of increasing energy use, the scientific community and energy stakeholders have been closely monitoring electrochemical energy storage. In an attempt to enhance the functionality of charge storage devices, diethyldithiocarbamate ligand is employed as a chelating agent during the production of the novel BaS<sub>3</sub>: Ni<sub>2</sub>S<sub>3</sub>: Sb<sub>2</sub>S<sub>3</sub>. The semiconductor BaS<sub>3</sub>: Ni<sub>2</sub>S<sub>3</sub>: Sb<sub>2</sub>S<sub>3</sub>, which was made in an environmentally friendly manner, showed good photoactivity due to its 2.97 eV energy band gap and light absorption. The resultant chalcogenide had an average crystallite size of 19.69 nm and displayed outstanding crystallinity with mixed crystallographic phases. Furthermore, infrared spectroscopy was used to investigate metallic sulfide connections, and the findings indicated that they varied between 500 and 875 cm<sup>−1</sup>. This chalcogenide featured varied sites for electrochemical reactions due to its morphology. The electrochemical performance of BaS<sub>3</sub>: Ni<sub>2</sub>S<sub>3</sub>: Sb<sub>2</sub>S<sub>3</sub> was assessed using a conventional three-electrode setup. With a specific capacitance of up to 1019.4 F g<sup>−1</sup> and a power density of 11931.26 W kg<sup>−1</sup>, BaS<sub>3</sub>: Ni<sub>2</sub>S<sub>3</sub>: Sb<sub>2</sub>S<sub>3</sub> has proven to be an excellent electrode material for energy storage. This remarkable electrochemical performance was further reinforced by the comparable series resistance (<em>R</em><sub><em>s</em></sub>) of 0.57 Ω. During electrocatalysis, the electrode produced an OER overpotential with a Tafel slope of 348 mV and 119 mV dec<sup>−1</sup>. In contrast, the overpotential and Tafel slope in terms of the HER activity and were 211 mV and 100 mV/dec, respectively.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112394"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zeolite NaX samples synthesized from varying hydrothermal times (HTx, x = 0, 4, 8, 12, and 24 h) were impregnated with potassium (K) to produce K/HTx as catalysts in the transesterification of palm oil with methanol. The goal of this work is to explore the influence of the crystallinity of zeolite NaX on biodiesel production. The findings from XRD, N2 sorption, SEM-EDS, FTIR, and CO2-TPD demonstrate that the longer hydrothermal treatment times enhance the zeolite NaX crystallinity. A pure phase of zeolite NaX was achieved from hydrothermal times of 8 h or longer. The HT0 and HT4 exhibited poor crystallinity, and consequently, the supported catalysts, K/HT0 and K/HT4, provided low biodiesel yields (29.7 % and 43.9 %, respectively) despite having similar surface area, functional groups, and morphology. The catalysts supported on fully crystallized zeolite NaX gave biodiesel yields of about 80 %. The enhanced crystallinity of zeolite increased the basicity of the K/NaX, resulting in an improved catalytic performance for the transesterification of palm oil.
{"title":"Influence of crystallinity of zeolite NaX as a support for potassium catalyst in transesterification of palm oil","authors":"Chaianun Pansakdanon , Piyanat Seejandee , Siriporn Kosawatthanakun , Krittanun Deekamwong , Sanchai Prayoonpokarach , Jatuporn Wittayakun","doi":"10.1016/j.jpcs.2024.112389","DOIUrl":"10.1016/j.jpcs.2024.112389","url":null,"abstract":"<div><div>Zeolite NaX samples synthesized from varying hydrothermal times (HTx, x = 0, 4, 8, 12, and 24 h) were impregnated with potassium (K) to produce K/HTx as catalysts in the transesterification of palm oil with methanol. The goal of this work is to explore the influence of the crystallinity of zeolite NaX on biodiesel production. The findings from XRD, N<sub>2</sub> sorption, SEM-EDS, FTIR, and CO<sub>2</sub>-TPD demonstrate that the longer hydrothermal treatment times enhance the zeolite NaX crystallinity. A pure phase of zeolite NaX was achieved from hydrothermal times of 8 h or longer. The HT0 and HT4 exhibited poor crystallinity, and consequently, the supported catalysts, K/HT0 and K/HT4, provided low biodiesel yields (29.7 % and 43.9 %, respectively) despite having similar surface area, functional groups, and morphology. The catalysts supported on fully crystallized zeolite NaX gave biodiesel yields of about 80 %. The enhanced crystallinity of zeolite increased the basicity of the K/NaX, resulting in an improved catalytic performance for the transesterification of palm oil.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112389"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-18DOI: 10.1016/j.jpcs.2024.112393
Monazza Serwar , Rakhshinda Sadiq , Usman Ali Rana , Humaira M. Siddiqi , Arturas Adomkevicius , Jose A. Coca-Clemente , Filipe Braga , Laurence J. Hardwick
The synthesis of a nitrogen doped carbon material (NDCM) from the ball-milling and chemical activation of high temperature carbonised waste chicken feathers is reported. Synthesised NDCMs with nitrogen content ranging from 2.2 to 6.6 wt% were analysed via a range of physio and electrochemical characterisation methods. The effects of carbonisation temperature, mechanical milling and chemical activation were evaluated on specific capacitance and charge retention. Electrochemical testing demonstrated that the optimised NDCM (carbonised at 700 °C followed by ball milling and chemical activation) possessed a specific capacitance of 195 F g−1 at 1 A g−1 current density. At the higher current density of 40 A g−1 89 % of the capacitance is retained. Moreover, this material showed a cycle life of 1000 galvanostatic charge/discharge cycles with a 1 % loss in capacitance at a current density of 5 A g−1.
本研究报告介绍了通过球磨和化学活化高温碳化废鸡毛合成掺氮碳材料 (NDCM)的过程。通过一系列物理和电化学表征方法对合成的含氮量为 2.2 至 6.6 wt% 的 NDCM 进行了分析。评估了碳化温度、机械研磨和化学活化对比容和电荷保持的影响。电化学测试表明，优化的 NDCM（在 700 °C 下碳化，然后进行球磨和化学活化）在 1 A g-1 电流密度下的比电容为 195 F g-1。在 40 A g-1 的较高电流密度下，电容保持率为 89%。此外，在电流密度为 5 A g-1 时，这种材料的电容损失率为 1%，电静电充放电循环寿命为 1000 次。
{"title":"Porous nitrogen-doped carbons derived from poultry feathers for electrochemical capacitors","authors":"Monazza Serwar , Rakhshinda Sadiq , Usman Ali Rana , Humaira M. Siddiqi , Arturas Adomkevicius , Jose A. Coca-Clemente , Filipe Braga , Laurence J. Hardwick","doi":"10.1016/j.jpcs.2024.112393","DOIUrl":"10.1016/j.jpcs.2024.112393","url":null,"abstract":"<div><div>The synthesis of a nitrogen doped carbon material (NDCM) from the ball-milling and chemical activation of high temperature carbonised waste chicken feathers is reported. Synthesised NDCMs with nitrogen content ranging from 2.2 to 6.6 wt% were analysed via a range of physio and electrochemical characterisation methods. The effects of carbonisation temperature, mechanical milling and chemical activation were evaluated on specific capacitance and charge retention. Electrochemical testing demonstrated that the optimised NDCM (carbonised at 700 °C followed by ball milling and chemical activation) possessed a specific capacitance of 195 F g<sup>−1</sup> at 1 A g<sup>−1</sup> current density. At the higher current density of 40 A g<sup>−1</sup> 89 % of the capacitance is retained. Moreover, this material showed a cycle life of 1000 galvanostatic charge/discharge cycles with a 1 % loss in capacitance at a current density of 5 A g<sup>−1</sup>.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112393"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Studies of oxygen surface exchange kinetics for BaFeO3–δ oxide were performed using the oxygen isotope exchange method with pulsed supply of an isotopically enriched mixture (PIE) at the partial oxygen pressure 21.3 kPa in the temperature range of 350–600 °С. Oxygen surface exchange kinetics was considered in the framework of two-step model including two consecutive steps: dissociative adsorption of oxygen and incorporation of oxygen adatoms into the crystal lattice of the oxide. The rates of oxygen heterogeneous exchange (rH), as well as the rates of dissociative adsorption (ra) and oxygen incorporation (ri), have been calculated. The process of oxygen dissociative adsorption at the surface of BaFeO3–δ oxide was found to be the rate-determining step of the surface exchange. The appropriate models describing the oxygen exchange kinetics and possible mechanisms occurring in the system “gaseous oxygen – BaFeO3–δ oxide” were discussed.
{"title":"16O2 – 18O2 interface exchange study between gas phase and the BaFeO3–δ oxide","authors":"A.V. Khodimchuk , D.M. Zakharov , E.V. Gordeev , N.M. Porotnikova","doi":"10.1016/j.jpcs.2024.112390","DOIUrl":"10.1016/j.jpcs.2024.112390","url":null,"abstract":"<div><div>Studies of oxygen surface exchange kinetics for BaFeO<sub>3–<em>δ</em></sub> oxide were performed using the oxygen isotope exchange method with pulsed supply of an isotopically enriched mixture (PIE) at the partial oxygen pressure 21.3 kPa in the temperature range of 350–600 °С. Oxygen surface exchange kinetics was considered in the framework of two-step model including two consecutive steps: dissociative adsorption of oxygen and incorporation of oxygen adatoms into the crystal lattice of the oxide. The rates of oxygen heterogeneous exchange (<em>r</em><sub><em>H</em></sub>), as well as the rates of dissociative adsorption (<em>r</em><sub><em>a</em></sub>) and oxygen incorporation (<em>r</em><sub><em>i</em></sub>), have been calculated. The process of oxygen dissociative adsorption at the surface of BaFeO<sub>3–<em>δ</em></sub> oxide was found to be the rate-determining step of the surface exchange. The appropriate models describing the oxygen exchange kinetics and possible mechanisms occurring in the system “gaseous oxygen – BaFeO<sub>3–<em>δ</em></sub> oxide” were discussed.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112390"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The researchers employed density functional theory (DFT) computations to assess suitability of BP-biphenylene (b-BP) monolayers for application in potassium-ion battery systems. In their evaluations, the researchers considered various factors, like adsorption energy (Ead) of the b-BP monolayer with adsorbed potassium adatoms, in addition to diffusion energy barrier (Ebar) and storage capacity and of potassium ions on this surface. The results indicated that the b-BP monolayer has significantly higher potassium-ion storage capacities, reaching 1026 mAh/g, compared to typical graphite anodes and other carbon materials. The Ebar for potassium ions on the b-BP monolayer was determined to be 0.22 eV. Furthermore, anticipated open-circuit voltage (OCV) values for this material were found to lie within acceptable range of 0.25–1.2 V, making it suitable for use as an anode. These research findings underscore the potential of the b-BP monolayer as an appropriate anode material for potassium-ion battery (KIBs) applications.
{"title":"Tuning the electrochemical performance of a biphenylene coated metal as the anode for K+-ion batteries","authors":"Shaymaa Abed Hussein , Rassol Hamed Rasheed , Abdulkhalaq Fawzy Hamood , Shelesh Krishna saraswat , Jatinder Kaur , Ramneet Kaur , R.S.K. Sharma , Bhanu Juneja , Abdulrahman A. Almehizia","doi":"10.1016/j.jpcs.2024.112387","DOIUrl":"10.1016/j.jpcs.2024.112387","url":null,"abstract":"<div><div>The researchers employed density functional theory (DFT) computations to assess suitability of BP-biphenylene (b-BP) monolayers for application in potassium-ion battery systems. In their evaluations, the researchers considered various factors, like adsorption energy (E<sub>ad</sub>) of the b-BP monolayer with adsorbed potassium adatoms, in addition to diffusion energy barrier (E<sub>bar</sub>) and storage capacity and of potassium ions on this surface. The results indicated that the b-BP monolayer has significantly higher potassium-ion storage capacities, reaching 1026 mAh/g, compared to typical graphite anodes and other carbon materials. The E<sub>bar</sub> for potassium ions on the b-BP monolayer was determined to be 0.22 eV. Furthermore, anticipated open-circuit voltage (OCV) values for this material were found to lie within acceptable range of 0.25–1.2 V, making it suitable for use as an anode. These research findings underscore the potential of the b-BP monolayer as an appropriate anode material for potassium-ion battery (KIBs) applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112387"},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-17DOI: 10.1016/j.jpcs.2024.112385
Anchal Rana , Sonu Sonu , Vatika Soni , Akshay Chawla , Anita Sudhaik , Pankaj Raizada , Tansir Ahamad , Pankaj Thakur , Sourbh Thakur , Pardeep Singh
Presently, the distinct charge transport and interface interaction of the S-scheme heterojunction has garnered significant interest. Herein, a S-scheme-based charge transportation Mo-doped Bi2WO6/WO3/Biochar heterojunction was synthesized in situ using a coprecipitation technique to improve methylene blue adsorption and photocatalytic reactive oxygen species production. The doped Mo altered the band gap of Bi2WO6 to increase light absorption, which can facilitate electron-hole separation and transfer. Likewise, the S-scheme band structure improved sunlight utilization, enhanced the reduction and oxidation power of photogenerated electrons, and boosted charge carrier separation and transfer. Thus, due to the synergetic impact of doping and the S scheme band structure, the photocatalysts efficiently eliminated Methylene blue up to 87.5 % in 30 min of photoirradiation. Fabricated heterojunction Mo–Bi2WO6/WO3/Biochar photocatalyst have highest Kapp values 0.02816 min−1 while Mo–Bi2WO6/WO3, Mo–Bi2WO6, Bi2WO6, and WO3 photocatalysts have 0.02816, 0.02273, 0.01527, 0.00643, and 0.00735 min−1, respectively which was 4.38 times greater than pristine Bi2WO6. The study offers a novel perspective for the in-situ production of S-scheme heterojunction with doping to remove different types of contaminants.
目前，S 型异质结独特的电荷传输和界面相互作用引起了人们的极大兴趣。本文利用共沉淀技术原位合成了一种基于 S 型电荷传输的掺杂 Mo 的 Bi2WO6/WO3/Biochar 异质结，以改善亚甲基蓝的吸附和光催化活性氧的产生。掺杂的 Mo 改变了 Bi2WO6 的带隙，增加了光吸收，从而促进了电子-空穴的分离和转移。同样，S 型带结构提高了对阳光的利用率，增强了光生电子的还原和氧化能力，促进了电荷载流子的分离和转移。因此，在掺杂和 S 型能带结构的协同作用下，光催化剂在 30 分钟的光照时间内有效消除了高达 87.5% 的亚甲基蓝。制备的异质结 Mo-Bi2WO6/WO3/Biochar 光催化剂的最高 Kapp 值为 0.02816 min-1，而 Mo-Bi2WO6/WO3、Mo-Bi2WO6、Bi2WO6 和 WO3 光催化剂的 Kapp 值分别为 0.02816、0.02273、0.01527、0.00643 和 0.00735 min-1，是原始 Bi2WO6 的 4.38 倍。该研究为原位制备掺杂去除不同类型污染物的 S 型异质结提供了一个新的视角。
{"title":"Novel S-scheme derived Mo–Bi2WO6/WO3/Biochar composite for photocatalytic removal of Methylene Blue dye","authors":"Anchal Rana , Sonu Sonu , Vatika Soni , Akshay Chawla , Anita Sudhaik , Pankaj Raizada , Tansir Ahamad , Pankaj Thakur , Sourbh Thakur , Pardeep Singh","doi":"10.1016/j.jpcs.2024.112385","DOIUrl":"10.1016/j.jpcs.2024.112385","url":null,"abstract":"<div><div>Presently, the distinct charge transport and interface interaction of the S-scheme heterojunction has garnered significant interest. Herein, a S-scheme-based charge transportation Mo-doped Bi<sub>2</sub>WO<sub>6</sub>/WO<sub>3</sub>/Biochar heterojunction was synthesized in situ using a coprecipitation technique to improve methylene blue adsorption and photocatalytic reactive oxygen species production. The doped Mo altered the band gap of Bi<sub>2</sub>WO<sub>6</sub> to increase light absorption, which can facilitate electron-hole separation and transfer. Likewise, the S-scheme band structure improved sunlight utilization, enhanced the reduction and oxidation power of photogenerated electrons, and boosted charge carrier separation and transfer. Thus, due to the synergetic impact of doping and the S scheme band structure, the photocatalysts efficiently eliminated Methylene blue up to 87.5 % in 30 min of photoirradiation. Fabricated heterojunction Mo–Bi<sub>2</sub>WO<sub>6</sub>/WO<sub>3</sub>/Biochar photocatalyst have highest Kapp values 0.02816 min<sup>−1</sup> while Mo–Bi<sub>2</sub>WO<sub>6</sub>/WO<sub>3</sub>, Mo–Bi<sub>2</sub>WO<sub>6</sub>, Bi<sub>2</sub>WO<sub>6</sub>, and WO<sub>3</sub> photocatalysts have 0.02816, 0.02273, 0.01527, 0.00643, and 0.00735 min<sup>−1</sup>, respectively which was 4.38 times greater than pristine Bi<sub>2</sub>WO<sub>6</sub>. The study offers a novel perspective for the in-situ production of S-scheme heterojunction with doping to remove different types of contaminants.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112385"},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-16DOI: 10.1016/j.jpcs.2024.112362
Abdessalem Bouhenna , Ahmed Azzouz-Rached , Wafa Mohammed Almalki , Oussama Zeggai , Nourreddine Sfina , Nasir Rahman , Mudasser Husain , Mamoun Fellah , YazenM. Alawaideh , Muhammad Uzair
Oxide perovskite LaBO3 was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO3 and LaFeO3 exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (Y, B, and G) and Vickers hardness (Hv) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermo-spintronic devices.
{"title":"First-principles calculations to investigate physical properties of oxide perovskites LaBO3 (BMn, Fe) for thermo-spintronic devices","authors":"Abdessalem Bouhenna , Ahmed Azzouz-Rached , Wafa Mohammed Almalki , Oussama Zeggai , Nourreddine Sfina , Nasir Rahman , Mudasser Husain , Mamoun Fellah , YazenM. Alawaideh , Muhammad Uzair","doi":"10.1016/j.jpcs.2024.112362","DOIUrl":"10.1016/j.jpcs.2024.112362","url":null,"abstract":"<div><div>Oxide perovskite LaBO<sub>3</sub> was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO<sub>3</sub> and LaFeO<sub>3</sub> exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (<em>Y</em>, <em>B</em>, and <em>G</em>) and Vickers hardness (<em>Hv</em>) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermo-spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112362"},"PeriodicalIF":4.3,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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