Zhijian Hu , Huaxin Liu , Jianyong Liu , Songqiu Yang , Hongming Yin
{"title":"Synergistic engineering of C3N4 Nanosheets via thermal etching and hydrothermal pretreatment for superior photocatalytic hydrogen production and pollutant removal","authors":"Zhijian Hu , Huaxin Liu , Jianyong Liu , Songqiu Yang , Hongming Yin","doi":"10.1016/j.cplett.2025.142100","DOIUrl":"10.1016/j.cplett.2025.142100","url":null,"abstract":"<div><div>This study presents a hydrothermal-thermal etching strategy to synthesize layered C₃N₄ nanosheets, to address the structure collapse limits of conventional calcination. The synergistic method retains the layered architecture while boosting surface area (136.5 m<sup>2</sup>·g<sup>−1</sup>) and porosity. Optimized C₃N₄(H)-6 h nanosheets demonstrate a 5-fold enhanced hydrogen evolution rate (450 μmol·h<sup>−1</sup>·g<sup>−1</sup>) and 97.6 % methylene blue degradation under visible light, outperforming bulk C₃N₄. Superior performance stems from improved charge separation, extended carrier lifetime, and enriched active sites. This scalable approach advances high-efficiency, solar-driven photocatalysts for sustainable energy conversion and environmental remediation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142100"},"PeriodicalIF":2.8,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867791","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}
{"title":"Examination of potential of Si52, C52, Al26P26 nanocages and their halogen doped derivatives as anodes in metal-ion battery","authors":"Ming Zhang , Wentao Yan , Jiming Zheng","doi":"10.1016/j.cplett.2025.142122","DOIUrl":"10.1016/j.cplett.2025.142122","url":null,"abstract":"<div><div>The capacities of the Si<sub>52</sub>, C<sub>52</sub> and Al<sub>26</sub>P<sub>26</sub> in batteries are examined. The cohesive energies, voltage cell and theoretical capacity of the F<img>Si<sub>52</sub>, Br<img>Si<sub>52</sub>, F<img>C<sub>52</sub>, Br<img>C<sub>52</sub>, F-Al<sub>26</sub>P<sub>26</sub> and Br-Al<sub>26</sub>P<sub>26</sub> in batteries are calculated. The interaction energy of Mg<sup>+2</sup> ion with nanostructures are more negative than Na<sup>+</sup> ion, significantly. The adsorption of halogen on nanocages can be increased their V<sub>cell</sub> and C<sub>theory</sub> in batteries. The V<sub>cell</sub> of Si<sub>52</sub>, F<img>Si<sub>52</sub>, Br<img>Si<sub>52</sub>, C<sub>52</sub>, F<img>C<sub>52</sub>, Br<img>C<sub>52</sub>, Al<sub>26</sub>P<sub>26</sub>, F-Al<sub>26</sub>P<sub>26</sub>, Br-Al<sub>26</sub>P<sub>26</sub> are changed from 2.21 to 3.99 V and their C<sub>theory</sub> values are changed from 553 to 999 mAhg<sup>−1</sup>. The theoretical capacity of F-Al<sub>26</sub>P<sub>26</sub> and Br-Al<sub>26</sub>P<sub>26</sub> in Mg-ion batteries are higher than nanotubes and nanocages in batteries. The F-Al<sub>26</sub>P<sub>26</sub> and Br-Al<sub>26</sub>P<sub>26</sub> nanocages are proposed as effective anode materials in metal-ion batteries with high performance due to strongest E<sub>interaction</sub> with Na<sup>+</sup> and Mg<sup>+2</sup> ions, the lowest V<sub>cell</sub> values and the highest C<sub>theory</sub> values.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142122"},"PeriodicalIF":2.8,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891824","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}
Jiaqing Li , Si-Dian Li , Jörn Manz , Huihui Wang , Yonggang Yang
{"title":"On the forward-backward symmetry of reversible thermoneutral unimolecular reactions","authors":"Jiaqing Li , Si-Dian Li , Jörn Manz , Huihui Wang , Yonggang Yang","doi":"10.1016/j.cplett.2025.142116","DOIUrl":"10.1016/j.cplett.2025.142116","url":null,"abstract":"<div><div>The rate constants of forward and backward thermoneutral isomerizations are symmetric. The symmetry is imposed by the equivalence of the reactants (<span><math><mi>R</mi></math></span>) and products (<span><math><mi>P</mi></math></span>). We discover consequences of this symmetry, using a simple kinetic model of the reactions from <span><math><mi>R</mi></math></span> via the transition state (<span><math><mi>‡</mi></math></span>) to <span><math><mi>P</mi></math></span>, and back, with corresponding quantum mechanical definitions of R, <span><math><mo>‡</mo></math></span> and P. The transition state species <span><math><mo>‡</mo></math></span> is observable by Neumark's transition state spectroscopy. The model corrects compensating errors of the standard derivation of transition state theory. The general results are exemplified for the Cope rearrangement of semibullvalene.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142116"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888252","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}
Weiheng Liu , Yinghao Wu , Junlei Liu , Wenjie Zhao
{"title":"Achieving excellent wear resistance and erosion resistance of carbon fiber/epoxy composite coatings via two-step chemical grafting for interfacial strengthening","authors":"Weiheng Liu , Yinghao Wu , Junlei Liu , Wenjie Zhao","doi":"10.1016/j.cplett.2025.142120","DOIUrl":"10.1016/j.cplett.2025.142120","url":null,"abstract":"<div><div>Carbon fiber is chemically inert and has poor compatibility with the polymer resin, which severely limits the protective ability of carbon fiber reinforced polymer coatings. In this work, we successfully fabricated two carbon fiber reinforced polymer coatings through a two-step chemical grafting strategy, utilizing hyperbranched polyimidazole and aminopropyltriethoxysilane for interfacial modification. The different grafting order led to disparities in the wear resistance and erosion resistance between the two-step modified carbon fiber reinforced polymer coatings. Specifically, the first aminopropyltriethoxysilane and then hyperbranched polyimidazole modified carbon fiber reinforced polymer coating exhibited the most prominent performance in terms of wear resistance, with a 38.7 % reduction in the wear rate relative to oxidized carbon fiber reinforced polymer coating. On the other hand, the first hyperbranched polyimidazole and then aminopropyltriethoxysilane modified carbon fiber reinforced polymer demonstrated the optimal performance in terms of erosion resistance, with a 29.53 % and 33.96 % decrease in mass loss and volume loss, respectively, in comparison to oxidized carbon fiber reinforced polymer coating. Ultimately, the reinforcing mechanisms of wear resistance and erosion resistance for carbon fiber reinforced polymer coatings were deeply investigated, which would provide a crucial reference for the development of protective coatings applied in marine splash zones.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142120"},"PeriodicalIF":2.8,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867790","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}
Z. Ech-Charqy , K. Ribag , H. Ez-Zahraouy , A. El Kenz , A. Benyoussef
{"title":"First-principles investigation on anti-perovskites on X3BiN (X=Ca, Ba, Sr): Promising compounds for high performance thermoelectric","authors":"Z. Ech-Charqy , K. Ribag , H. Ez-Zahraouy , A. El Kenz , A. Benyoussef","doi":"10.1016/j.cplett.2025.142115","DOIUrl":"10.1016/j.cplett.2025.142115","url":null,"abstract":"<div><div>The study investigates the structural, electronic, optical, and thermoelectric properties of anti-perovskites X3BiN using the full potential augmented plane wave method of density functional theory. The optimized lattice parameters align with experimental and theoretical calculations, indicating a semiconducting nature for the TB-mBJ potential. The optimum absorption and optical conductivity spectra in the semiconductor state suggest X<sub>3</sub>BiN as suitable for optoelectronic devices. The transport properties were calculated using BoltzTrap code, with carriers predicted as p-type. The thermoelectric figures of merit for Sr<sub>3</sub>BiN, Ba<sub>3</sub>BiN, and Ca<sub>3</sub>BiN at 600 K are 0.76, 0.77, and 0.77, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142115"},"PeriodicalIF":2.8,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867792","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}
Sakti Pada Shit , Sudipta Malakar , Sudipta Pal , Esa Bose
{"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}
Sumaira Naeem , Tagir Kadyrov , Norah Salem Alsaiari , M.S. Al-Buriahi
{"title":"A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy","authors":"Sumaira Naeem , Tagir Kadyrov , Norah Salem Alsaiari , M.S. Al-Buriahi","doi":"10.1016/j.cplett.2025.142106","DOIUrl":"10.1016/j.cplett.2025.142106","url":null,"abstract":"<div><div>This study introduces an advanced framework that use machine learning (ML) for dye design. ML models are trained to predict the ionization energy of dyes. Using the Breaking Retrosynthetically Interesting Chemical Substructures (BRICS) technique, 10 k new dyes are generated. The pre-trained ML model then forecasts the ionization energy values of these dyes. The selection process prioritizes dyes with higher ionization energy. The chosen dyes are evaluated for synthetic accessibility and structural similarity, revealing significant diversity among them. This approach efficiently identifies and optimizes new dyes, greatly enhancing the potential for finding superior materials for various applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142106"},"PeriodicalIF":2.8,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878767","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}
Weilin Guo , Xiaoliang Zhou , Limin Liu , Ming Fang , Bo Zhang , Jingjie Li , Li Zhang , Jie Li , Qian Yang
{"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}
{"title":"Thermal and dielectric characterization of epoxy reinforced Fe2O3-La2Ti2O7 based ceramic nanocomposites: A scientific intervention for optoelectronic applications","authors":"Sheemol V N","doi":"10.1016/j.cplett.2025.142098","DOIUrl":"10.1016/j.cplett.2025.142098","url":null,"abstract":"<div><div>The room temperature cured epoxy composites of perovskite La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub>:Fe<sub>2</sub>O<sub>3</sub> were developed via solid state reaction at 600, 800 and 1000 °C and their UV absorption characteristics were ascertained. Further the dielectric properties of the epoxy composites were studied since the La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub>:Fe<sub>2</sub>O<sub>3</sub> colorants have demonstrated tuneable optical band gap properties. The findings of the investigation suggested that the epoxy reinforced La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub>:Fe<sub>2</sub>O<sub>3</sub> ceramic composite structures have improved dielectric characteristics at modest loadings of nanofiller. Additionally, the complete disintegration La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub>:Fe<sub>2</sub>O<sub>3</sub> reinforced epoxy composite was found to occur at a higher temperature when compared to that of neat and bare epoxy composites.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142098"},"PeriodicalIF":2.8,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863815","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}
Kai Zhao , Jiaxiang Yang , Yu Song , Zhihui Yu , Jun Zhao , Lijing Sun , Chunling Yu , Feng Zhang
{"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}