Pub Date : 2025-04-18DOI: 10.1016/j.cplett.2025.142107
Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose
Equilibrium Molecular dynamics (EMD) simulation has been applied for computing thermal conductivity (TC) and viscosity of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS), within Green-Kubo (G-K) framework. The effects of nanosheets and temperature (285 K–323 K) on TC and viscosity have been studied. TC and viscosity increase with temperature and loading fraction of the nanosheets. Enhancement in TC and viscosity depends on diffusion coefficient (D), radial distribution function (RDF) and mean square displacement (MSD) of the nanofluids. The Kapitza resistance (RK) reduces at the EG- hBNNS interface as the number of nanosheets increase.
{"title":"Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics","authors":"Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose","doi":"10.1016/j.cplett.2025.142107","DOIUrl":"10.1016/j.cplett.2025.142107","url":null,"abstract":"<div><div>Equilibrium Molecular dynamics (EMD) simulation has been applied for computing thermal conductivity (TC) and viscosity of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS), within Green-Kubo (G-K) framework. The effects of nanosheets and temperature (285 K–323 K) on TC and viscosity have been studied. TC and viscosity increase with temperature and loading fraction of the nanosheets. Enhancement in TC and viscosity depends on diffusion coefficient (D), radial distribution function (RDF) and mean square displacement (MSD) of the nanofluids. The Kapitza resistance (R<sub>K</sub>) reduces at the EG- hBNNS interface as the number of nanosheets increase.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142107"},"PeriodicalIF":2.8,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859049","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 : 2025-04-16DOI: 10.1016/j.cplett.2025.142099
Weilin Guo , Xiaoliang Zhou , Limin Liu , Ming Fang , Bo Zhang , Jingjie Li , Li Zhang , Jie Li , Qian Yang
A gel electrolyte Polyethylene Glycol Diacrylate @ Glass fiber separator (PEGDA@GF) with excellent ionic conductivity and outstanding long-term stability by integrating the excellent performance of liquid electrolytes with the mechanical strength of polymers within a specific skeleton structure is developed. The electrochemical stability window of PEGDA@GF has been effectively extended to 5.3 V (vs. Na+/Na). Additionally, it exhibits a high ionic conductivity of 1.38 × 10−3 S cm−1 and a sodium-ion transference number reaching as high as 0.79. The Na|PEGDA@GF|NVP full cells maintain a coulombic efficiency of about 99.30 % and a capacity retention rate of 90.76 % after 1000 cycles at 1.0C.
{"title":"A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries","authors":"Weilin Guo , Xiaoliang Zhou , Limin Liu , Ming Fang , Bo Zhang , Jingjie Li , Li Zhang , Jie Li , Qian Yang","doi":"10.1016/j.cplett.2025.142099","DOIUrl":"10.1016/j.cplett.2025.142099","url":null,"abstract":"<div><div>A gel electrolyte Polyethylene Glycol Diacrylate @ Glass fiber separator (PEGDA@GF) with excellent ionic conductivity and outstanding long-term stability by integrating the excellent performance of liquid electrolytes with the mechanical strength of polymers within a specific skeleton structure is developed. The electrochemical stability window of PEGDA@GF has been effectively extended to 5.3 V (vs. Na<sup>+</sup>/Na). Additionally, it exhibits a high ionic conductivity of 1.38 × 10<sup>−3</sup> S cm<sup>−1</sup> and a sodium-ion transference number reaching as high as 0.79. The Na|PEGDA@GF|NVP full cells maintain a coulombic efficiency of about 99.30 % and a capacity retention rate of 90.76 % after 1000 cycles at 1.0C.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142099"},"PeriodicalIF":2.8,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143843356","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 : 2025-04-15DOI: 10.1016/j.cplett.2025.142093
Kai Zhao , Jiaxiang Yang , Yu Song , Zhihui Yu , Jun Zhao , Lijing Sun , Chunling Yu , Feng Zhang
Three-dimensional hierarchical porous carbons were prepared from starch employing a simple template-assisted approach. Adjusting the amount of Ni(CH3COO)2·4H2O and NaCl can control the specific surface area, porous structure and graphitization degree of the carbon materials, which have an impact on the electrochemical performance of the materials using as electrode materials for supercapacitors. The carbon materials present a specific capacitance of 267.3 F⋅g−1 at a current density of 2 A⋅g−1. The described approach represents an innovative and potentially feasible solution for future large-scale production of porous carbon electrodes with excellent electrochemical performance for high-performance supercapacitors.
{"title":"Nanoarchitectonics of hierarchical porous carbon derived from starch for high-performance supercapacitors","authors":"Kai Zhao , Jiaxiang Yang , Yu Song , Zhihui Yu , Jun Zhao , Lijing Sun , Chunling Yu , Feng Zhang","doi":"10.1016/j.cplett.2025.142093","DOIUrl":"10.1016/j.cplett.2025.142093","url":null,"abstract":"<div><div>Three-dimensional hierarchical porous carbons were prepared from starch employing a simple template-assisted approach. Adjusting the amount of Ni(CH<sub>3</sub>COO)<sub>2</sub>·4H<sub>2</sub>O and NaCl can control the specific surface area, porous structure and graphitization degree of the carbon materials, which have an impact on the electrochemical performance of the materials using as electrode materials for supercapacitors. The carbon materials present a specific capacitance of 267.3 F⋅g<sup>−1</sup> at a current density of 2 A⋅g<sup>−1</sup>. The described approach represents an innovative and potentially feasible solution for future large-scale production of porous carbon electrodes with excellent electrochemical performance for high-performance supercapacitors.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142093"},"PeriodicalIF":2.8,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848678","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 : 2025-04-15DOI: 10.1016/j.cplett.2025.142097
Simin Li , Ziran Chang , Fengbing Tang , Tianshuo Sui , Lemin Li , Jingbo Mu , Zhennan Shi
The QS@PDA/Co-Mn-ZIF catalyst, synthesized using quartz sand as a base material, effectively degrades TCH through the activation of PMS. The Co-Mn-ZIF component activates PMS, while PDA ensures the adhesion of ZIF to quartz, facilitating catalyst recovery. This design enhances electron transport and metal ion redox reactions, generating reactive species that degrade TCH. It achieves a 94 % TCH removal rate from a 100 mg/L solution within 40 min, demonstrating stability under various pH and water conditions. The catalytic mechanism was elucidated·through radical trapping experiments and electron paramagnetic resonance analysis. QS@PDA/Co-Mn-ZIF shows great potential for treating recalcitrant and high-concentration organic wastewater.
{"title":"Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions","authors":"Simin Li , Ziran Chang , Fengbing Tang , Tianshuo Sui , Lemin Li , Jingbo Mu , Zhennan Shi","doi":"10.1016/j.cplett.2025.142097","DOIUrl":"10.1016/j.cplett.2025.142097","url":null,"abstract":"<div><div>The QS@PDA/Co-Mn-ZIF catalyst, synthesized using quartz sand as a base material, effectively degrades TCH through the activation of PMS. The Co-Mn-ZIF component activates PMS, while PDA ensures the adhesion of ZIF to quartz, facilitating catalyst recovery. This design enhances electron transport and metal ion redox reactions, generating reactive species that degrade TCH. It achieves a 94 % TCH removal rate from a 100 mg/L solution within 40 min, demonstrating stability under various pH and water conditions. The catalytic mechanism was elucidated·through radical trapping experiments and electron paramagnetic resonance analysis. QS@PDA/Co-Mn-ZIF shows great potential for treating recalcitrant and high-concentration organic wastewater.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142097"},"PeriodicalIF":2.8,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859050","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 : 2025-04-15DOI: 10.1016/j.cplett.2025.142101
Hong-Yao Wang , Chuan-Lu Yang , Xiaohu Li , Yuliang Liu , Wenkai Zhao , Feng Gao
To overcome the limitations of the Pt@g-C3N4 monolayer in driving the oxygen evolution reaction (OER), we construct a photocatalytic Z-scheme with Pt@g-C3N4/ReS2 heterojunction. Band edge arrangement satisfies the requirements for hydrogen evolution reaction (HER) and OER, with a solar-to‑hydrogen efficiency of 15.31 %. Nonadiabatic molecular dynamics simulation indicates that the reduction and oxidation activities of OER and HER can be efficiently protected. The Gibbs free energies indicate that the heterostructure can spontaneously drive HER, while OER requires a cocatalyst or sacrificial agent. These findings demonstrate the potential of Pt@g-C3N4/ReS2 heterojunctions as promising candidates for photocatalytic water splitting applications.
{"title":"Two-dimensional Pt@g-C3N4/ReS2 Van Der Waals Heterostructure for photocatalytic hydrogen evolution with direct Z-scheme","authors":"Hong-Yao Wang , Chuan-Lu Yang , Xiaohu Li , Yuliang Liu , Wenkai Zhao , Feng Gao","doi":"10.1016/j.cplett.2025.142101","DOIUrl":"10.1016/j.cplett.2025.142101","url":null,"abstract":"<div><div>To overcome the limitations of the Pt@g-C<sub>3</sub>N<sub>4</sub> monolayer in driving the oxygen evolution reaction (OER), we construct a photocatalytic <em>Z</em>-scheme with Pt@g-C<sub>3</sub>N<sub>4</sub>/ReS<sub>2</sub> heterojunction. Band edge arrangement satisfies the requirements for hydrogen evolution reaction (HER) and OER, with a solar-to‑hydrogen efficiency of 15.31 %. Nonadiabatic molecular dynamics simulation indicates that the reduction and oxidation activities of OER and HER can be efficiently protected. The Gibbs free energies indicate that the heterostructure can spontaneously drive HER, while OER requires a cocatalyst or sacrificial agent. These findings demonstrate the potential of Pt@g-C<sub>3</sub>N<sub>4</sub>/ReS<sub>2</sub> heterojunctions as promising candidates for photocatalytic water splitting applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142101"},"PeriodicalIF":2.8,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143843092","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 : 2025-04-14DOI: 10.1016/j.cplett.2025.142094
Tien V. Pham
In the present study, the potential energy landscape of the reaction between m-Toluidine and NH2 was characterized using the CBS-QB3 method. Various possible routes for NH2 radical additions to the aromatic ring sites and hydrogen atom abstractions were thoroughly investigated. Rate coefficients and product yields for dominant channels were computed at T = 300–2500 K and P = 1–76,000 Torr using Transition State Theory and Rice Ramsperger Kassel Marcus. The calculated results indicate that PR1(m-CH3C6H4NH) is the most significant product, with the branching ratio of 22–88 %. Total rate coefficient k(T) = 8.03 × 10−28 T4.68 exp.(−2.53 ± 0.15 kcal/mol/RT) was calculated at 760 Torr.
{"title":"Mechanism and kinetics of the m-toluidine reaction with NH2 radicals: A computational study","authors":"Tien V. Pham","doi":"10.1016/j.cplett.2025.142094","DOIUrl":"10.1016/j.cplett.2025.142094","url":null,"abstract":"<div><div>In the present study, the potential energy landscape of the reaction between <em>m</em>-Toluidine and NH<sub>2</sub> was characterized using the CBS-QB3 method. Various possible routes for NH<sub>2</sub> radical additions to the aromatic ring sites and hydrogen atom abstractions were thoroughly investigated. Rate coefficients and product yields for dominant channels were computed at <em>T</em> = 300–2500 K and <em>P</em> = 1–76,000 Torr using Transition State Theory and Rice<!--> <!--> Ramsperger Kassel Marcus. The calculated results indicate that PR<sub>1</sub>(m-CH<sub>3</sub>C<sub>6</sub>H<sub>4</sub>NH) is the most significant product, with the branching ratio of 22–88 %. Total rate coefficient <em>k</em>(<em>T</em>) = 8.03 × 10<sup>−28</sup> T<sup>4.68</sup> exp.(−2.53 ± 0.15 kcal/mol/RT) was calculated at 760 Torr.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142094"},"PeriodicalIF":2.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838584","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 : 2025-04-11DOI: 10.1016/j.cplett.2025.142090
Muhammad Zeeshan Asghar , Ashir Saeed , Noor ul Ain , Saleh S. Alarfaji , Muhammad Isa Khan
The potential of Tungsten tetraboride (WB4) as a material for harmful gas detection has been explored using density functional theory (DFT). Adsorption and sensing properties of gases, including CO2, CO, H2S, SO, SO2, NH3, NO2, and NO, were systematically investigated. The electronic properties reveal that WB4 remains metallic upon adsorption of all gases. Successful adsorption is evidenced by negative adsorption energies ranging from −0.06 to −3.63 eV. Adsorption of NH3, SO, NO, CO, and H2S behaves as chemical behavior, while CO2, SO2, and NO2 show physical. Key analyses, including the density of states (DOS), band structure, adsorption properties, electron localization function (ELF), charge analysis, conductivity, work function, and recovery time, highlight the material's sensing potential. All gases demonstrated maximum conductivity and sensitivity due to the metallic nature of all the systems. WB4 also exhibited optimal recovery times for CO and H2S at 298 K. Molecular dynamics simulations further validated the system's robustness, showing stable temperature and energy profiles. These findings establish WB4 as a promising candidate for ambient gas sensing and scavenging applications.
{"title":"Tungsten Tetraboride nanosheet as a potential gas adsorption material: A density functional theory (DFT) study","authors":"Muhammad Zeeshan Asghar , Ashir Saeed , Noor ul Ain , Saleh S. Alarfaji , Muhammad Isa Khan","doi":"10.1016/j.cplett.2025.142090","DOIUrl":"10.1016/j.cplett.2025.142090","url":null,"abstract":"<div><div>The potential of Tungsten tetraboride (WB<sub>4</sub>) as a material for harmful gas detection has been explored using density functional theory (DFT). Adsorption and sensing properties of gases, including CO<sub>2</sub>, CO, H<sub>2</sub>S, SO, SO<sub>2</sub>, NH<sub>3</sub>, NO<sub>2</sub>, and NO, were systematically investigated. The electronic properties reveal that WB<sub>4</sub> remains metallic upon adsorption of all gases. Successful adsorption is evidenced by negative adsorption energies ranging from −0.06 to −3.63 eV. Adsorption of NH<sub>3</sub>, SO, NO, CO, and H<sub>2</sub>S behaves as chemical behavior, while CO<sub>2</sub>, SO<sub>2</sub>, and NO<sub>2</sub> show physical. Key analyses, including the density of states (DOS), band structure, adsorption properties, electron localization function (ELF), charge analysis, conductivity, work function, and recovery time, highlight the material's sensing potential. All gases demonstrated maximum conductivity and sensitivity due to the metallic nature of all the systems. WB<sub>4</sub> also exhibited optimal recovery times for CO and H<sub>2</sub>S at 298 K. Molecular dynamics simulations further validated the system's robustness, showing stable temperature and energy profiles. These findings establish WB<sub>4</sub> as a promising candidate for ambient gas sensing and scavenging applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142090"},"PeriodicalIF":2.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823968","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142091
Jingzhi Li , Xinyu Tao , Yong Zhang , Chuan-sheng Chen , Jiaqin Liu , Hark Hoe Tan , Yucheng Wu
Ultrafine NiO nanocrystals with an average size of approximately 3.3 nm were synthesized using a controlled solvothermal method. The spin-coated NiO films exhibited remarkable electrochromic properties, including a high contrast (79.7 % at 550 nm), excellent transmittance in the bleached state (98.7 % at 550 nm), and fast coloring (1.6 s) and bleaching (1.9 s) response time. These superior performances can be attributed to the ultrafine grain size and good dispersion of the nanocrystals. Notably, an assembled device demonstrated superior dual-functional electrochromic and energy storage properties. Furthermore, the nanocrystals showed promising potential for microelectronic printing, highlighting their applicability in smart display technology.
{"title":"Solvothermal synthesis and characterization of ultrafine nickel oxide nanocrystals with dual-functional electrochromic/energy storage performance","authors":"Jingzhi Li , Xinyu Tao , Yong Zhang , Chuan-sheng Chen , Jiaqin Liu , Hark Hoe Tan , Yucheng Wu","doi":"10.1016/j.cplett.2025.142091","DOIUrl":"10.1016/j.cplett.2025.142091","url":null,"abstract":"<div><div>Ultrafine NiO nanocrystals with an average size of approximately 3.3 nm were synthesized using a controlled solvothermal method. The spin-coated NiO films exhibited remarkable electrochromic properties, including a high contrast (79.7 % at 550 nm), excellent transmittance in the bleached state (98.7 % at 550 nm), and fast coloring (1.6 s) and bleaching (1.9 s) response time. These superior performances can be attributed to the ultrafine grain size and good dispersion of the nanocrystals. Notably, an assembled device demonstrated superior dual-functional electrochromic and energy storage properties. Furthermore, the nanocrystals showed promising potential for microelectronic printing, highlighting their applicability in smart display technology.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142091"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824305","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142088
Chenhao Zhang , Jiaqi He , Yunjie Bao , Bin Han , Yuxia Liu , Dianchun Ju , Chunyu Chen
The carbonate-based organic electrolytes suffer from issues like flammability and degradation over extended cycling, which hinder the development of lithium-ion batteries. In this study, a lithium bis(trifluoromethanesulfonyl)imide–N,N′-dimethylpropionamide(LiTFSI-DMPA) deep eutectic solvent(DES) was developed and applied as an electrolyte for lithium-ion batteries. The results indicate that the interaction between LiTFSI and DMPA enhances Li+ transport, while the synergistic effects of multiple functional groups in DMPA and LiTFSI endow the electrolyte with good thermal stability. The assembled Li|LFP half-cell retained over 86.1 % of its capacity after 400 cycles at 1C, and exhibited superior rate performance compared to conventional carbonate-based organic electrolytes.
{"title":"A novel deep eutectic solvents as electrolyte for lithium-ion batteries and its electrochemical performance","authors":"Chenhao Zhang , Jiaqi He , Yunjie Bao , Bin Han , Yuxia Liu , Dianchun Ju , Chunyu Chen","doi":"10.1016/j.cplett.2025.142088","DOIUrl":"10.1016/j.cplett.2025.142088","url":null,"abstract":"<div><div>The carbonate-based organic electrolytes suffer from issues like flammability and degradation over extended cycling, which hinder the development of lithium-ion batteries. In this study, a lithium bis(trifluoromethanesulfonyl)imide–<em>N</em>,<em>N</em>′-dimethylpropionamide(LiTFSI-DMPA) deep eutectic solvent(DES) was developed and applied as an electrolyte for lithium-ion batteries. The results indicate that the interaction between LiTFSI and DMPA enhances Li<sup>+</sup> transport, while the synergistic effects of multiple functional groups in DMPA and LiTFSI endow the electrolyte with good thermal stability. The assembled Li|LFP half-cell retained over 86.1 % of its capacity after 400 cycles at 1C, and exhibited superior rate performance compared to conventional carbonate-based organic electrolytes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142088"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800717","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 : 2025-04-09DOI: 10.1016/j.cplett.2025.142089
L.I. Valiulina , K. Khoroshkin , R. Valiyev , V.N. Cherepanov , E.V. Stepanova
Photophysics of zinc (II)-porphyrin oligomers PZn(ethyne) (n = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S1 state of porphyrin oligomers decrease from 16,400 cm−1 (n = 2) to 12,500 cm−1 (n = 5), while oscillator strength (S0 → S1) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ2(ethyne) (1 %) is attributed to fast intersystem crossing (S1 → T2), driven by small energy gap (ΔE≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm−1). The energy gap () is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude.
{"title":"Unraveling the Photophysics of zinc porphyrin oligomers","authors":"L.I. Valiulina , K. Khoroshkin , R. Valiyev , V.N. Cherepanov , E.V. Stepanova","doi":"10.1016/j.cplett.2025.142089","DOIUrl":"10.1016/j.cplett.2025.142089","url":null,"abstract":"<div><div>Photophysics of zinc (II)-porphyrin oligomers PZ<sub>n(ethyne)</sub> (<em>n</em> = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S<sub>1</sub> state of porphyrin oligomers decrease from 16,400 cm<sup>−1</sup> (<em>n</em> = 2) to 12,500 cm<sup>−1</sup> (<em>n</em> = 5), while oscillator strength (S<sub>0</sub> → S<sub>1</sub>) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ<sub>2(ethyne)</sub> (1 %) is attributed to fast intersystem crossing (S<sub>1</sub> → T<sub>2</sub>), driven by small energy gap (Δ<em>E</em>≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm<sup>−1</sup>). The energy gap (<span><math><mi>Δ</mi><msub><mi>E</mi><mrow><msub><mi>S</mi><mn>1</mn></msub><mo>−</mo><msub><mi>T</mi><mn>2</mn></msub></mrow></msub></math></span>) is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142089"},"PeriodicalIF":2.8,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820567","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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