Chemical Physics最新文献_第2页

Role of halide substitution in K2SiX6 (X = F, cl, Br) perovskites: first-principles insights for sustainable solar cell materials 卤化物取代在K2SiX6 （X = F, cl, Br）钙钛矿中的作用：可持续太阳能电池材料的第一性原理见解

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-10 DOI: 10.1016/j.chemphys.2025.112964

Md. Ferdous Rahman , Sirat-E-Azmin Shifa , Tanvir Al Galib , Ahmad Irfan , Aijaz Rasool Chaudhry , Md. Atikur Rahman , Md. Faruk Hossain

{"title":"Role of halide substitution in K2SiX6 (X = F, cl, Br) perovskites: first-principles insights for sustainable solar cell materials","authors":"Md. Ferdous Rahman , Sirat-E-Azmin Shifa , Tanvir Al Galib , Ahmad Irfan , Aijaz Rasool Chaudhry , Md. Atikur Rahman , Md. Faruk Hossain","doi":"10.1016/j.chemphys.2025.112964","DOIUrl":"10.1016/j.chemphys.2025.112964","url":null,"abstract":"<div><div>The development of eco-friendly, lead-free perovskites has motivated exploration of vacancy-ordered double perovskites K₂SiX₆ (X = F, Cl, Br). Using DFT with GGA-PBE and HSE06, their structural, electronic, vibrational, mechanical, and optical properties are systematically analyzed. All compounds stabilize in the cubic Fm-3 m phase with tolerance factors within the perovskite stability window. Negative formation energies and phonon spectra without imaginary modes confirm chemical and dynamic stability. Mechanical analysis indicates elastic stability across the series, with K₂SiBr₆ showing the highest stiffness, bulk modulus, and ductility (B/G = 3.015), ensuring strong structural resilience. Electronic calculations reveal a direct 1.14 eV bandgap for K₂SiBr₆, ideally aligned with the Shockley–Queisser efficiency limit. Optical studies highlight enhanced visible absorption, a favorable dielectric constant (ε₁(0) = 5.13), and the lowest energy loss, minimizing recombination. Overall, halide substitution tunes properties, positioning K₂SiBr₆ as a stable, robust, and efficient lead-free candidate for future solar cell applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112964"},"PeriodicalIF":2.4,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320884","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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First-Principles Investigation of Structural, Electronic, Elastic, Vibrational, and Thermodynamic Properties of HgSe in Zinc Blende (B3) and Cinnabar (B9) Phases 闪锌矿（B3）和朱砂（B9）相中HgSe结构、电子、弹性、振动和热力学性质的第一性原理研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-06 DOI: 10.1016/j.chemphys.2025.112960

F. Amari , S. Saib , A. Allal

{"title":"First-Principles Investigation of Structural, Electronic, Elastic, Vibrational, and Thermodynamic Properties of HgSe in Zinc Blende (B3) and Cinnabar (B9) Phases","authors":"F. Amari , S. Saib , A. Allal","doi":"10.1016/j.chemphys.2025.112960","DOIUrl":"10.1016/j.chemphys.2025.112960","url":null,"abstract":"<div><div>This study presents a comprehensive first-principles investigation of HgSe in its zinc blende (B3) and high-pressure cinnabar (B9) phases, analyzing structural, electronic, elastic, vibrational, and thermodynamic properties using density functional theory. Our calculations reveal a pressure-induced B3 → B9 phase transition at 2.75 GPa (theoretical value) and 0.77 GPa (experimentally calibrated value), with the B9 phase showing anisotropic compressibility and enhanced mechanical stability. Electronic structure calculations with the B3LYP hybrid functional demonstrate that B3-HgSe is a narrow direct-gap semiconductor (0.14 eV at the Γ-point), while B9-HgSe exhibits an indirect gap (1.40 eV), both tunable under pressure. Phonon calculations confirm the dynamical stability of both phases. Thermodynamic properties reveal the B9 phase's superior thermal stability, with a Debye temperature of 162.6 K and ductile mechanical behavior. These findings provide crucial insights into HgSe's potential applications in infrared optoelectronics, pressure sensors, and topological devices, while resolving longstanding discrepancies in previous studies of this complex material system.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112960"},"PeriodicalIF":2.4,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262285","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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Development of a ReaxFF potential for lanthanum-based endohedral metallofullerenes and molecular dynamics simulations of their formation mechanism 镧基内源性金属富勒烯ReaxFF潜力的开发及其形成机制的分子动力学模拟

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-06 DOI: 10.1016/j.chemphys.2025.112963

Fang Yang, Li-Hua Gan

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A promising direct Z-scheme GaAs/HfS2 van der Waals heterostructure photocatalyst for overall water-splitting using infrared, visible and ultraviolet solar spectrum 一种有前途的直接Z-scheme GaAs/HfS2范德华异质结构光催化剂，用于红外、可见光和紫外太阳光谱的全面水分解

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-06 DOI: 10.1016/j.chemphys.2025.112965

Yan Zhang, Jia-Hui Li, Li Duan

{"title":"A promising direct Z-scheme GaAs/HfS2 van der Waals heterostructure photocatalyst for overall water-splitting using infrared, visible and ultraviolet solar spectrum","authors":"Yan Zhang, Jia-Hui Li, Li Duan","doi":"10.1016/j.chemphys.2025.112965","DOIUrl":"10.1016/j.chemphys.2025.112965","url":null,"abstract":"<div><div>High solar energy utilization is a key issue for increasing solar-to‑hydrogen (STH) energy conversion efficiency in photocatalytic overall water-splitting. However, the infrared light of the solar light spectrum, which constitutes almost half of the solar energy, has not been used in non-polar material. Here, the GaAs/HfS<sub>2</sub> van der Waals heterostructure has been constructed along the vertical direction and its structural stability, electronic property, photocatalysis water-splitting mechanism, optical absorption, STH energy conversion efficiency, and Gibbs free energy changes in redox reactions have been investigated through first-principles calculation. The thermodynamic, thermal and dynamical stabilities of the GaAs/HfS<sub>2</sub> heterostructure with H1 configuration are verified from binding energy, <em>ab-initio</em> molecular dynamics simulation and phonon spectra, respectively. The smaller work function 5.573 eV of the monolayer GaAs than 6.689 eV of the monolayer HfS<sub>2</sub> makes 0.149 |e| electron transfer and thus a built-in electric field from GaAs side to HfS<sub>2</sub> side. The smaller direct bandgap of 0.44 eV of the GaAs/HfS<sub>2</sub> heterostructure than 1.96 eV and 1.94 eV of the GaAs and HfS<sub>2</sub> monolayers at central Γ point of the Brillouin zone, resulting in a high optical absorption in infrared, visible and ultraviolet light regions. The type-II band arrangement, especially the direct <em>Z</em>-scheme photocatalysis mechanism with infrared optical absorption and high STH efficiency 38.2 %, conform the GaAs/HfS<sub>2</sub> heterostructure is a promising photocatalyst for overall water-splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112965"},"PeriodicalIF":2.4,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320882","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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Influence of the molecular structure on physicochemical properties of choline carboxylate ionic liquids: A combined experimental and theoretical study 分子结构对羧酸胆碱离子液体理化性质的影响：实验与理论结合的研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-06 DOI: 10.1016/j.chemphys.2025.112962

Yingying Zhang , Xinyuan Zhang , Jince Zhang , Dawei Fang , Xiaozhi Liu , Jie Wei

{"title":"Influence of the molecular structure on physicochemical properties of choline carboxylate ionic liquids: A combined experimental and theoretical study","authors":"Yingying Zhang , Xinyuan Zhang , Jince Zhang , Dawei Fang , Xiaozhi Liu , Jie Wei","doi":"10.1016/j.chemphys.2025.112962","DOIUrl":"10.1016/j.chemphys.2025.112962","url":null,"abstract":"<div><div>Choline carboxylate ionic liquids (ILs), which act as a type of bio-based protic ionic liquid (PIL), are excellent solvents for insoluble natural products. In this work, four choline carboxylate ILs were synthesized by a one-step method; physicochemical properties such as density, surface tension, and ionic conductivity were measured as a function of temperature. Additionally, physico-chemical parameters that are difficult to obtain through experiments, including thermal expansion coefficients, molecular volumes, standard entropy, lattice energy and polarity of the ILs were further calculated. To better understand intermolecular interactions of choline carboxylate ILs, the sigma profile of choline cation and carboxylate anion was determined using COSMO-RS. The results showed that the choline cation has potential as an H-bond donor, while the carboxylate anion demonstrates significant capability as a hydrogen bond acceptor. By DFT calculations, the possible interactions between the choline cation and carboxylate anions were investigated. All calculations indicate that the choline cation prefers to connect to the carboxylate anion through O-H···O interactions. Non-covalent interactions in choline-based ILs were further analyzed using reduced density gradient (RDG) isosurfaces. The results show that the hydrogen bond interaction between the O-atom of butyric acid anion and O<img>H of choline cation is the strongest.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112962"},"PeriodicalIF":2.4,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320741","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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From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope 从实验探索到机理洞察：离子液体对甲醇-乙腈共沸物的分离机理

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-02 DOI: 10.1016/j.chemphys.2025.112955

Yahui Yin , Shuyan Liu , Xia Li , Chun Zhao , Weilian Zhang , Chenglong Sun , Zilong Yu , Xianzhen Xu

{"title":"From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope","authors":"Yahui Yin , Shuyan Liu , Xia Li , Chun Zhao , Weilian Zhang , Chenglong Sun , Zilong Yu , Xianzhen Xu","doi":"10.1016/j.chemphys.2025.112955","DOIUrl":"10.1016/j.chemphys.2025.112955","url":null,"abstract":"<div><div>The efficient separation of methanol-acetonitrile azeotrope is critical in biofuel purification and petrochemical industries. This study utilized COSMOthermX software to calculate the selectivity of 168 ionic liquids for the separation of methanol and acetonitrile azeotrope. Subsequently, [EMIM][OAc] and [N<sub>2,2,2,2</sub>][OAc] were identified as the most suitable ILs for the purification of methanol and acetonitrile azeotrope through extractive distillation. The vapor-liquid equilibrium data of methanol + acetonitrile + [EMIM][OAc]/[N<sub>2,2,2,2</sub>][OAc] were measured at 101.3 kPa. With the addition of ILs, the relative volatility of acetonitrile to methanol can be improved. ILs can effectively eliminate azeotropic phenomena at specific concentrations, with a separation ability of [N<sub>2,2,2,2</sub>][OAc] > [EMIM][OAc]. The NRTL model was experimentally fitted and found to have good fitting performance. Then, σ-profiles, excess enthalpies, and RDFs were employed to investigate the mechanism of azeotropic separation by ILs. The results revealed that the ILs interact more readily with methanol, facilitating the extraction of acetonitrile. The extraction performance of [N<sub>2,2,2,2</sub>][OAc] was superior to [EMIM][OAc], consistent with the experimental conclusions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112955"},"PeriodicalIF":2.4,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262283","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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Acene nanotubes for environmental monitoring: Stability, electronic properties, and gas adsorption 环境监测用丙烯腈纳米管：稳定性、电子特性和气体吸附

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-10-01 DOI: 10.1016/j.chemphys.2025.112959

Jingjing Xia

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A novel class of BxCy as a high-performance anode material for Mg-ion batteries 一种新型BxCy作为镁离子电池的高性能负极材料

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-30 DOI: 10.1016/j.chemphys.2025.112958

Narinderjit Singh Sawaran Singh , M.M. Rekha , Mukhlisa Soliyeva , Ahmed Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Aseel Smerat , Mohammed Akbar , Wissam Aziz Yousif , Ahmad Aziz Alahmadi

{"title":"A novel class of BxCy as a high-performance anode material for Mg-ion batteries","authors":"Narinderjit Singh Sawaran Singh , M.M. Rekha , Mukhlisa Soliyeva , Ahmed Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Aseel Smerat , Mohammed Akbar , Wissam Aziz Yousif , Ahmad Aziz Alahmadi","doi":"10.1016/j.chemphys.2025.112958","DOIUrl":"10.1016/j.chemphys.2025.112958","url":null,"abstract":"<div><div>The great energy density and the abundancy of magnesium (Mg) have encouraged researchers to investigate rechargeable Mg-ion batteries (MIBs). Nevertheless, the scarcity of efficient electrode materials has limited the manufacturing of MIBs. Within this piece of research, the DFT computations are undertaken for investigating the possibility of using a B<sub>3</sub>C<sub>3</sub> monolayer (B<sub>3</sub>C<sub>3</sub>ML) as a promising anode material in MIBs. Based on the initial findings, the B<sub>3</sub>C<sub>3</sub>ML exhibited mechanical and structural stableness. The noticeably negative adhesion energies had a significant compact on the stabilization of the surface adhesion of Mg atoms, which did not allow them to be clustered, and ensured the stableness of MIBs. The OCV and TSC value of 0.20 V and 2946 mA h g<sup>−1</sup>, respectively, made it possible to reach a high energy density. Nonetheless, the energy barrier was relatively higher, which was in line with that of other two-dimensional anode materials. New anode materials for MIBs can be identified based on the predicted light shading of B<sub>3</sub>C<sub>3</sub>ML.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112958"},"PeriodicalIF":2.4,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262288","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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Structures and electronic properties of Na2Aln−/0 (n = 2–15) clusters: A theoretical investigation Na2Aln−/0 （n = 2-15）簇的结构和电子性质：理论研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-30 DOI: 10.1016/j.chemphys.2025.112957

Kai Wang, Hanyu Du, Rui Chen, Chaoyong Wang

{"title":"Structures and electronic properties of Na2Aln−/0 (n = 2–15) clusters: A theoretical investigation","authors":"Kai Wang, Hanyu Du, Rui Chen, Chaoyong Wang","doi":"10.1016/j.chemphys.2025.112957","DOIUrl":"10.1016/j.chemphys.2025.112957","url":null,"abstract":"<div><div>Herein, we investigate the structural evolution and electronic properties of Na<sub>2</sub>Al<sub><em>n</em></sub><sup>−/0</sup> (<em>n</em> = 2–15) clusters by employing global optimization and density functional theory calculations. The structures of anionic Na<sub>2</sub>Al<sub><em>n</em></sub><sup>−</sup> (<em>n</em> = 2–15) clusters were determined by matching the simulated photoelectron spectra with their experimental counterparts. Structural analysis reveals that Na atoms adsorb exclusively on the surface of the Al<sub><em>n</em></sub> framework and act as electron donors, except in small-sized (<em>n</em> ≤ 4) anionic species. Most Na<sub>2</sub>Al<sub><em>n</em></sub> clusters typically adopt an optimal configuration in which two Na atoms are adsorbed on the pristine ground-state Al<sub><em>n</em></sub> structure. The average binding energy trend reveals enhanced stability in larger clusters. The neutral Na<sub>2</sub>Al<sub>6</sub> cluster exhibits superatomic behavior, characterized by a large HOMO-LUMO gap and a significant second-order energy difference. This stability is confirmed by its electron configuration, (1S)<sup>2</sup>(1P)<sup>6</sup>(1D)<sup>10</sup>(2S)<sup>2</sup>, which satisfies the 20-electron rule for a closed shell as revealed by canonical molecular orbital analysis.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112957"},"PeriodicalIF":2.4,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217506","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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Integrating rGO nanosheets into CuCrO2 nanoparticles for improved water splitting efficiency 将氧化石墨烯纳米片整合到CuCrO2纳米颗粒中以提高水分解效率

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-29 DOI: 10.1016/j.chemphys.2025.112956

Sadia Aziz , Nahid A. Osman , Hala M. Abo-Dief , Hidayath Mirza , Abhinav Kumar

{"title":"Integrating rGO nanosheets into CuCrO2 nanoparticles for improved water splitting efficiency","authors":"Sadia Aziz , Nahid A. Osman , Hala M. Abo-Dief , Hidayath Mirza , Abhinav Kumar","doi":"10.1016/j.chemphys.2025.112956","DOIUrl":"10.1016/j.chemphys.2025.112956","url":null,"abstract":"<div><div>The world energy demand and its consumption are growing day by day. The main energy sources (fossil fuels) are causing environmental pollution that is challenging for the world. Thus, it is critical to find renewable energy sources to reduce fossil fuel consumption. Electrochemical water splitting is recognized method of generating renewable energy. However, improving water splitting requires the development of electrode materials of extraordinary efficacy. This study describes the hydrothermal method used to prepare hybrid CuCrO<sub>2</sub>/rGO. The CuCrO<sub>2</sub>/rGO nanocomposite was characterized using a variety of physical methods. In contrast to pure CuCrO<sub>2</sub> (58 ± 0.037 mV dec<sup>−1</sup>), electrochemical testing of CuCrO<sub>2</sub>/rGO nanocomposite in an alkaline solution (1 M KOH) demonstrates remarkable catalytic properties such as a minimal overpotential (η) of 245 ± 0.023 mV at 10 mA cm<sup>−2</sup> and Tafel slope of (37 ± 0.005) mV dec<sup>−1</sup>. CuCrO<sub>2</sub>/rGO demonstrated outstanding stability (30<em>h</em>) and an electrochemical active surface area (ECSA) of 788.75 cm<sup>2</sup>. The large surface area and better structural features can be attributed to increased efficiency. This study also highlights the nanocomposite shows substantial potential for OER and various electrochemical processes due to fast electron transport, remarkable durability, and excellent electrical conductivity.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112956"},"PeriodicalIF":2.4,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262286","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}

引用次数: 0