Chemical Physics最新文献

{"title":"Unveiling the potential of two morphological Ni0.85Se nanostructures as cathode materials for rechargeable magnesium batteries","authors":"Kenan Sun ,&nbsp;Yafei Huang ,&nbsp;Yang Cong ,&nbsp;Xugeng Guo","doi":"10.1016/j.chemphys.2025.112826","DOIUrl":"10.1016/j.chemphys.2025.112826","url":null,"abstract":"<div><div>In this work, two different types of Ni_0.85Se nanostructures (A-Ni_0.85Se and B-Ni_0.85Se) were prepared by a simple solvothermal strategy using hydrazine hydrate and sodium borohydride as reductants, respectively, and then applied as the cathode materials for rechargeable magnesium batteries (RMBs). Compared to the B-Ni_0.85Se nanocrystals, the A-Ni_0.85Se cathode with the nanosheet structure shows higher initial discharge specific capacity of 338.0 mAh g⁻¹ at 50 mA g⁻¹, higher reversible specific capacity of 124.1 mAh g⁻¹ after 100 cycles at 50 mA g⁻¹, better rate capacity of 80.6 mAh g⁻¹ at 250 mA g⁻¹, and better cycling performance over 500 cycles. Such a performance enhancement is ascribed to the unique sheet-like nanostructure of A-Ni_0.85Se, providing more convenient diffusion pathways for Mg²⁺ ions. Furthermore, the Mg-storage mechanism was also proposed. This study unveils the potential of Ni_0.85Se nanostructures with different morphologies as the cathode materials of RMBs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112826"},"PeriodicalIF":2.0,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364757","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":"The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency","authors":"Xiangyang Tan ,&nbsp;Yiyang Ma ,&nbsp;Keyuan Wang ,&nbsp;Maoye Yin ,&nbsp;Dong Fan ,&nbsp;Zhihao Wang ,&nbsp;Haiquan Hu ,&nbsp;Zhaogang Nie ,&nbsp;Feng Guo ,&nbsp;Zhenbao Feng ,&nbsp;Jun Li ,&nbsp;Liqun Yu ,&nbsp;Tongqun Zhang ,&nbsp;Fei Wang ,&nbsp;Hengshuai Li","doi":"10.1016/j.chemphys.2025.112824","DOIUrl":"10.1016/j.chemphys.2025.112824","url":null,"abstract":"<div><div>We designed a new type of two-dimensional graphene-like carbon nitride material, g-C₇N₅H. Through first-principles calculations, the stability, electronic structure, optical properties, and photocatalytic performance of g-C₇N₅H were deeply explored. After confirming its good thermal stability through Ab initio molecular dynamics simulation, the band structure was calculated using PBE and the more accurate HSE06 hybrid functional method. The band gap width of this material is 3.41 eV under the HSE06 method, which may lead to limited photocatalytic activity. Further calculations of the band edge potential and light absorption spectrum showed that although g-C₇N₅H has the basic conditions for photocatalysis, its narrow light absorption range restricts the catalytic efficiency. By innovatively introducing the strategy of doping boron/phosphorus atoms at different sites, the band gap of the material was successfully reduced, and the visible light absorption boundary and intensity were expanded. This work not only reveals the potential application of two-dimensional graphene-like materials in photocatalysis but also opens up a new way to develop efficient solar energy conversion devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112824"},"PeriodicalIF":2.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491953","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":"DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic","authors":"Iman Nahudh Luaibi ,&nbsp;Abbas Shwya Alwan","doi":"10.1016/j.chemphys.2025.112821","DOIUrl":"10.1016/j.chemphys.2025.112821","url":null,"abstract":"<div><div>Materials science enhances the properties of metallic systems by combining components to create intermetallic compounds and alloys. Metallic alloy nanoclusters and doped metallic alloy nanoclusters hold potential applications in electronics, engineering, catalysis, and medicine. This study, examines three models of titanium‑zirconium nanoclusters, denoted as Ti_nZr_n (n = number of atoms) were doped with two molecules of gallium‑arsenic for each model. The constructed models include <strong>Ti</strong>_{<strong>5</strong>}<strong>Zr</strong>_{<strong>4</strong>}, <strong>Ti</strong>_{<strong>4</strong>}<strong>Zr</strong>_{<strong>6</strong>}, <strong>Ti</strong>_{<strong>6</strong>}<strong>Zr</strong>_{<strong>9</strong>}, <strong>Ti</strong>_{<strong>5</strong>}<strong>Zr</strong>_{<strong>4</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>}, <strong>Ti</strong>_{<strong>4</strong>}<strong>Zr</strong>_{<strong>6</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>}, and <strong>Ti</strong>_{<strong>6</strong>}<strong>Zr</strong>_{<strong>9</strong>}<strong>Ga</strong>_{<strong>2</strong>}<strong>As</strong>_{<strong>2</strong>} utilizing Gaussian 09, DFT calculations, and B3PW-91 with LanL2DZ basis sets for each model. The study investigates the ionization potential (IP), electron affinity (EA), dipole moment (DM), molecular hardness (η), energy gap (Eg), softness (S), electronic charge (∆Nmax), binding energy (BE), IR and Raman activity of these nanoclusters. The results confirm the stability of nanoclusters. In <strong>conclusion</strong>, developing alloys that transition from nonconductive to semiconductive enhances it applications. The electronic devices including transistors, detectors, sensors, solar cells, integrated circuits and processors, optical devices, and high dielectric constant materials, which are particularly advantageous in manufacturing capacitors, as indicated by the values of energy gaps, DMs, and average polarizability.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112821"},"PeriodicalIF":2.0,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144472244","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":"Adsorption and diffusion mechanism of Cs+ by potassium copper ferrocyanide-functionalized mesoporous silica channels: Molecular dynamics simulations","authors":"Xingyu Yu ,&nbsp;Qingwei Xiang ,&nbsp;Yuqing Liao ,&nbsp;Jingsong Wang ,&nbsp;Lianghua Han ,&nbsp;Yaochi Liu","doi":"10.1016/j.chemphys.2025.112823","DOIUrl":"10.1016/j.chemphys.2025.112823","url":null,"abstract":"<div><div>In this study, the adsorption and diffusion behavior of Cs⁺ on mesoporous silica channels loaded with potassium copper ferrocyanide was investigated by molecular dynamics simulations, considering the effects of the size of the loaded group, the solution concentration, and the competing cation. The results show that Cs⁺ is preferentially adsorbed around the nitrogen atoms on the surface of the group in the form of inner and outer sphere surface complexes. Large-sized groups provide more active sites, but these sites may be masked, especially if groups block the channels. The introduction of foreign cations, especially divalent cations, weakened the interaction between the functional groups and Cs⁺. The mean square displacement and diffusion coefficients indicate that the diffusion range of Cs⁺ increases with increasing concentration and the addition of competing ions, revealing that the stronger the adsorption of Cs⁺ by the channel, the lower the diffusion capacity of Cs⁺.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112823"},"PeriodicalIF":2.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330713","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":"A Coumarin-Julolidine conjugated novel Schiff base: synthesis, DFT insights, and evaluation of selective and sensitive dual-responsive fluorescence sensing capabilities with Cu+ and Cu2+ ions","authors":"Raghvendra Niranjan ,&nbsp;G. Durga Prasad ,&nbsp;Mariyaraj Arockiaraj ,&nbsp;Venkatachalam Rajeshkumar ,&nbsp;Ashok K. Sundramoorthy ,&nbsp;Surendra H. Mahadevegowda","doi":"10.1016/j.chemphys.2025.112822","DOIUrl":"10.1016/j.chemphys.2025.112822","url":null,"abstract":"<div><div>The present research work discloses the synthesis and development of a novel coumarin-julolidine-based Schiff base (<strong>4</strong>) as a fluorescent probe for detecting copper ions (Cu⁺ and Cu²⁺). Experimental studies, Density Functional Theory (DFT) and TD-DFT computations were performed to investigate the photophysical behaviors of the synthesized chemosensor. The electronic parameters calculated using DFT, including the energy of HOMO-LUMO orbitals and its band gaps, Mulliken atomic charge distribution and electrostatic potential for <strong>1</strong> and probe <strong>4</strong>, are presented. We expect the developed chemosensor <strong>4</strong> can be utilized to analyze Cu⁺ and Cu²⁺ ions in biological and environmental samples.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112822"},"PeriodicalIF":2.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330714","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":"Synthesis of MnCl2 and VCl2 doped CH3NH3PbI3 for low operating voltage resistive switching memory devices","authors":"Saurav K. Ojha ,&nbsp;Divya Singh ,&nbsp;Ashwani Maurya ,&nbsp;Tobias Preitschopf ,&nbsp;Ingo Fischer ,&nbsp;Animesh K. Ojha","doi":"10.1016/j.chemphys.2025.112819","DOIUrl":"10.1016/j.chemphys.2025.112819","url":null,"abstract":"<div><div>This article reports resistive switching (RS) performance of Mn²⁺ and V²⁺ partially doped CH₃NH₃PbI₃ (MAPbI₃). The effects of MnCl₂ and VCl₂ doping on the crystal structure, chemical bonding, and optical properties of the MAPbI₃ thin films are studied. The RS devices fabricated using doped MAPbI₃ shows better RS performance, including lower switching potential, a larger ON/OFF ratio, better cyclic stability and repeatability. In the fabricated RS devices, the conduction of charge carriers takes place through Ohmic and space charge limited current (SCLC) mechanisms. This study can be used to optimize the performance of the MAPbI₃ based RS devices with a lower operating voltage. The results suggest that the MnCl₂ doped MAPbI₃ has great potential for the fabrication of high performance RS memory devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112819"},"PeriodicalIF":2.0,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290522","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":"Magneto-thermoelectric properties of Sr2YRuO6 double perovskite: An Ab initio calculations and Monte Carlo simulations","authors":"R. Masrour,&nbsp;G. Kadim","doi":"10.1016/j.chemphys.2025.112818","DOIUrl":"10.1016/j.chemphys.2025.112818","url":null,"abstract":"<div><div>A theoretical investigation of the effect magnetocaloric, thermoelectric and magnetic properties of Sr₂YRuO₆ antiferromagnetic in the domain of the density functional theory using the linearized augmented plane-wave method and Monte Carlo simulations. From our calculations, electronic band structure calculations estimate that this compound is a narrow band gap 0.490 eV semiconductor with antiferromagnetic behavior. The total magnetic moment of the Ru atom was obtained and compared with the values obtained using experiment and theory. This compound has a low critical temperature, T_N = 26.21 K. The results obtained were in good agreement with the experimental ones. The maximum magnetic entropy changes and the specific heat are found to be, respectively, 9.23 J. K⁻¹.kg⁻¹ and 191 J.mol⁻¹ K⁻¹ for H = 6 T. In addition, the thermoelectric properties of our composite were studied as a function of temperature. This compound has an n-type semiconductor behavior with a high Seebeck coefficient. The high Seebeck coefficient and notable figure of merit position as promising candidates for thermoelectric devices, highlighting their applicability in sustainable energy technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112818"},"PeriodicalIF":2.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290521","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":"Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors: β-naphthyldiene, graphenyldiene, and β-naphthylene-based monolayers","authors":"José A.S. Laranjeira ,&nbsp;Sérgio A. Azevedo ,&nbsp;Yusuf Zuntu Abdullahi","doi":"10.1016/j.chemphys.2025.112764","DOIUrl":"10.1016/j.chemphys.2025.112764","url":null,"abstract":"<div><div>We introduce six new ultrawide band gap semiconductor monolayers based on graphenyldiene (IGPD) and <span><math><mi>β</mi></math></span>-naphthylene (INP) frameworks, incorporating III-nitride compounds (AlN, BN, and GaN). Additionally, we propose a porous structure, naphthyldiene (INPD), which integrates features from both frameworks. The optimized unit cells exhibit distinct symmetries: IGPD-AlN, IGPD-BN, and IGPD-GaN show hexagonal <span><math><mrow><mi>P</mi><mover><mrow><mn>6</mn></mrow><mo>¯</mo></mover><mi>m</mi><mn>2</mn></mrow></math></span> (No. 189) space group, while INP-BN, INP-AlN, and INP-GaN adopt the rectangular <span><math><mrow><mi>P</mi><mi>m</mi><mi>m</mi><mi>a</mi></mrow></math></span> (No. 51) symmetry. The INPD monolayers, which combine the features of both the IGPD and INP structures, stabilize in the orthorhombic <span><math><mrow><mi>A</mi><mi>m</mi><mi>m</mi><mn>2</mn></mrow></math></span> (No. 38) space group. Phonon calculations confirm the absence of imaginary modes, demonstrating dynamical stability, while <em>ab initio</em> molecular dynamics simulations at 300 K indicate thermal robustness, with energy fluctuations below 1 eV/atom. Electronic structure calculations reveal band gaps ranging from 4.15-7.31 eV. Furthermore, all monolayers satisfy the Bohr-Huang stability criterion. Mechanical analysis indicates that INP-based monolayers exhibit the highest Young’s modulus, with INP-BN reaching 240.37 N/m, followed by INP-AlN (130.06 N/m) and INP-GaN (113.67 N/m). These results highlight the potential of the proposed monolayers in rigid and transparent high power electronics and deep ultra-ultraviolet radio frequency electronics applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112764"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253373","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":"Study on the influence of external stress and temperature on CH4 adsorption and diffusion in coal by molecular dynamic simulation","authors":"Hang Long ,&nbsp;Hai-fei Lin ,&nbsp;Dong-min Ma ,&nbsp;Yang Bai ,&nbsp;Shu-gang Li ,&nbsp;Yue Qiu","doi":"10.1016/j.chemphys.2025.112814","DOIUrl":"10.1016/j.chemphys.2025.112814","url":null,"abstract":"<div><div>The molecular simulation was conducted to study CH₄ adsorption and diffusion in deformed coal under various stress and temperature in this paper. Five stresses (0, 0.5, 1, 1.5, and 2 GPa) were loaded to coal matrix under four temperatures (303, 313, 323, and 333 K) to explore the coal deformation. Subsequently, CH₄ of 5 MPa was injected into coal matrix, and the adsorption amount and self-diffusion coefficient of CH₄ in deformed coal were obtained. The results shown that the temperature had a significant effect on the coal strain subjected to external stress. At a higher temperature, coal was more prone to be compressed, and the pore structure of coal was weakened correspondingly, which also reduced the adsorption ability of CH₄ in coal. The self-diffusion coefficient of CH₄ in coal decreased with the increasing stress and decreasing temperature. Discovered by quantitative linear analysis, CH₄ adsorption were highly dependent on the surface area of the matrix, while CH₄ diffusion was mainly affected by free volume. The characteristics of CH₄ flow in mining coal can be clarified by conducting this research, so as to achieve efficient gas extraction and prevent it from being discharged into the atmosphere.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112814"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262362","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":"Integrating rGO nanosheets for improving electrochemical performance of cubic type SrFeO3 nanoparticles","authors":"Meznah M. Alanazi ,&nbsp;Shaimaa A.M. Abdelmohsen ,&nbsp;Taghreed Muhammad Abdu Bahlool ,&nbsp;Tamoor Ahmad ,&nbsp;Hafiz Muhammad Tahir Farid ,&nbsp;Muhammad Imran ,&nbsp;Muhammad Abdullah","doi":"10.1016/j.chemphys.2025.112813","DOIUrl":"10.1016/j.chemphys.2025.112813","url":null,"abstract":"<div><div>Reduced graphene oxide (rGO) a carbon-based material which is a viable choice for the production of supercapacitor devices which have larger surface area and ability to minimize the aggregation of transition metal oxide nanoparticles. By motivating from above discussion, we have manufactured SrFeO₃ and SrFeO₃/rGO composite through hydrothermal method following various analytical tools. The obtained results indicated that SrFeO₃/rGO composite had a superior specific capacitance of 1415 F/g at 1 A/g with good results in comparison with pure SrFeO₃. The superior surface area of rGO and high crystallinity of SrFeO₃ contribute to the exceptional efficiency of SrFeO₃/rGO composite electrode material. The findings demonstrate that the SrFeO₃/rGO composite serves as an effective capacitive material for supercapacitor applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112813"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364756","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}