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}
Simin Li , Ziran Chang , Fengbing Tang , Tianshuo Sui , Lemin Li , Jingbo Mu , Zhennan Shi
{"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}
Hong-Yao Wang , Chuan-Lu Yang , Xiaohu Li , Yuliang Liu , Wenkai Zhao , Feng Gao
{"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}
{"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}
{"title":"Insight into the nature of the C...H−Cl/Li−Cl interactions in complexes of methane and ethane with hydrogen chloride and lithium chloride","authors":"Alexander N. Isaev","doi":"10.1016/j.cplett.2025.142092","DOIUrl":"10.1016/j.cplett.2025.142092","url":null,"abstract":"<div><div>In binary complexes of methane and ethane with HCl and LiCl, the effect of monomers orientation on C…H−Cl/Li−Cl bonding was studied using the MP2/aug-cc-pVTZ method. Calculations predict the formation of ethane complexes with “parallel” and “perpendicular” orientation of HCl/LiCl molecules relative to the C<img>C covalent bond line of ethane. Decomposition of binding energy into components shows that in H-bonded complexes exchange repulsion and dispersion prevail over electrostatics and charge transfer. Stabilization of complexes with a Li-bond is mainly determined by the polarization component. Due to dispersion interactions, the perpendicular configuration of ethane complexes becomes more stable than the linear configuration.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142092"},"PeriodicalIF":2.8,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863814","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}
Muhammad Zeeshan Asghar , Ashir Saeed , Noor ul Ain , Saleh S. Alarfaji , Muhammad Isa Khan
{"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}
Chenhao Zhang , Jiaqi He , Yunjie Bao , Bin Han , Yuxia Liu , Dianchun Ju , Chunyu Chen
{"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}