Chemical Physics最新文献

{"title":"First-principle quantum analysis of structural, electronic, optical, and mechanical properties of K3XH8 (X = Cr, Mn and Fe) hydrides for hydrogen storage system","authors":"Bilal Ahmed ,&nbsp;Muhammad Bilal Tahir ,&nbsp;Muhammad Sagir ,&nbsp;Amna Parveen ,&nbsp;Sadaf Jamal Gilani ,&nbsp;Zeesham Abbas ,&nbsp;A. Alqahtani","doi":"10.1016/j.chemphys.2025.112744","DOIUrl":"10.1016/j.chemphys.2025.112744","url":null,"abstract":"<div><div>Advancement of sustainable energy technologies depends on the development of stable and effective hydrogen storage materials. Here we explore the structural, electronic, optical, mechanical, and hydrogen storage characteristics of K₃XH₈ (X = Cr, Mn, Fe) perovskite-type hydrides using first-principles density functional theory (DFT) calculations. While electronic band structure and density of states (DOS) studies expose their metallic character, allowing hydrogen transport, the structural analysis guarantees the thermodynamic stability of these hydrides. Dielectric functions, refractive indices, absorption spectra, and reflectivity among other optical characteristics show their possible use in optoelectronics. Elastic constants confirm mechanical stability; additional investigation reveals that K₃CrH₈ and K₃MnH₈ display brittle behaviour whereas K₃FeH₈ is ductile. With computed desorption temperatures showing realistic application, hydrogen storage study demonstrates that K₃CrH₈, K₃MnH₈, and K₃FeH₈have gravimetric hydrogen storage capacities of 4.55 wt%, 4.47 wt%, and 4.45 wt% accordingly. These results offer a route towards the development of effective solid-state hydrogen storage technologies and give insightful analysis of the possibilities of perovskite hydrides for next-generation hydrogen storage systems.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112744"},"PeriodicalIF":2.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869919","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":"Molecular interaction and penetration depth in aqueous d-glucose below room temperature: An approach using time domain reflectometry","authors":"Savita Kamble ,&nbsp;Ravikant R. Karale ,&nbsp;Suad Alwaleedy ,&nbsp;Saeed Mohammed Al-Hamdani ,&nbsp;Ashok C. Kumbharkhane ,&nbsp;Arvind V. Sarode","doi":"10.1016/j.chemphys.2025.112741","DOIUrl":"10.1016/j.chemphys.2025.112741","url":null,"abstract":"<div><div>The present work reports the study of structural dynamics and depth of penetration in aqueous <span>d</span>-glucose in terms of molecular interaction through hydrogen bonding. Structural changes through dielectric and thermodynamic approach for aqueous <span>d</span>-glucose in the molar concentration region 0.2 ≤ c/M ≤ 1 and over the temperature range of 278.15 K to 298.15 K have been carried out with the help of time domain reflectometry technique (TDR) in the frequency range of 0.01 GHz to 50 GHz. As the successful use of microwave is directly associated with the dielectric properties of the materials, therefore the study is of special interest with more focus on the penetration depth at two commercially used primary frequencies, 915 MHz and 2450 MHz, as it is absorbed well by water, food materials, and bakery products that include carbohydrates like <span>d</span>-glucose, which allows for efficient heating of foods. The frequency-dependent complex permittivity was used to evaluate dielectric and thermodynamic parameters.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112741"},"PeriodicalIF":2.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869918","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":"High-performance nitrogen-doped porous carbon materials derived from waste biomass for supercapacitors","authors":"Yuanyuan Wang ,&nbsp;Xingshen Dong ,&nbsp;Yingjing Xia ,&nbsp;WenYi Wang ,&nbsp;Hua Song ,&nbsp;Shetian Liu","doi":"10.1016/j.chemphys.2025.112745","DOIUrl":"10.1016/j.chemphys.2025.112745","url":null,"abstract":"<div><div>Heteroatom-doped porous carbon materials have gained extensive application as electrode materials for supercapacitors. Nitrogen-doped porous carbon materials (NPPCPC-<em>y</em>) were prepared using dicyandiamide as the nitrogen dopant and the husk of Physalis (<em>Physalis pubescens</em> L.) as the carbon source. NPPCPC-1 exhibits a nitrogen content of 11.28 % and a specific surface area of 1677.19 m²·g⁻¹. Notably, NPPCPC-1 demonstrates excellent capacitance performance of 255.9 F·g⁻¹ at 50 A·g⁻¹ and high rate capability of 387.9 F·g⁻¹ at 0.5 A·g⁻¹. In a two-electrode system, NPPCPC-1//NPPCPC-1 exhibits a wide operating voltage range of 2.2 V in 1 M Na₂SO₄, delivering an energy density exceeding 30 Wh·kg⁻¹ (1100 W·kg⁻¹). Additionally, the NPPCPC-1//NPPCPC-1 undergoes 20,000 continuous charge-discharge cycles (10 A·g⁻¹ in KOH electrolyte) while maintaining a capacitance retention of over 99 %.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112745"},"PeriodicalIF":2.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852001","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":"Pressure-controlled enhancement of key physical properties for improved optoelectronic performance in MPbI3 (M = K, Tl) perovskites","authors":"Jahid Kabir Rony ,&nbsp;Md Saiduzzaman ,&nbsp;Mohammad Nazmul Hasan ,&nbsp;Md N.J. Rifat ,&nbsp;Minhajul Islam","doi":"10.1016/j.chemphys.2025.112747","DOIUrl":"10.1016/j.chemphys.2025.112747","url":null,"abstract":"<div><div>Inorganic metal halide perovskites have garnered significant interest from researchers due to their diverse applications across various scientific and engineering fields. Recognizing their importance, the key physical properties of cubic metal halide perovskites MPbI₃ (M = K, Tl) were investigated under applied pressures ranging from 0 to 6 GPa using density functional theory (DFT)-based ab-initio calculations. The lattice constant, cell volume, and band gap decrease significantly under the influence of pressure, leading to enhanced atomic interactions. The stability of both materials is confirmed by their formation energy, Goldschmidt tolerance factor, Born stability criteria, and phonon dispersion. The calculated band gap values show improved accuracy for both KPbI₃ (2.16 eV) and TlPbI₃ (2.40 eV) when the hybrid HSE06 functional is utilized. The band gap calculated using the HSE06 functional agrees closely with the available experimental data for KPbI₃ (2.19 eV). As pressure increases, the bond lengths decrease monotonically, resulting in the strengthening of both the ionic and covalent bonds. The changes in optical properties due to pressure are significant, such as the optical absorption and conductivity, which have increased as the band gap decreased. The performance of optoelectronic devices depends much on optical functions, and the compounds with higher pressure show greater performance. Pressure has an influence on mechanical properties because the presence of external pressure produces compounds with more ductility and anisotropy. The ductility and anisotropy, both under hydrostatic pressure and at ambient conditions, exhibit the trend: TlPbI₃ &gt; KPbI₃. Throughout the study, TlPbI₃ consistently outperforms KPbI₃ due to its superior physical properties across all evaluated parameters. We believe this investigation will contribute to the development of more efficient solar cells, ionizing radiation detectors, and advanced optoelectronic devices using inorganic KPbI₃ and TlPbI₃.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112747"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844626","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":"Properties of processes associated with the glass transition of water are isomorphic to those of other glass-formers","authors":"K.L. Ngai ,&nbsp;Yanhui Zhang ,&nbsp;S. Capaccioli ,&nbsp;Li-Min Wang","doi":"10.1016/j.chemphys.2025.112748","DOIUrl":"10.1016/j.chemphys.2025.112748","url":null,"abstract":"<div><div>Since its inception in 1979, the Coupling Model have predicted universality of the dynamic processes and their properties in glass-forming materials irrespective of physical structure and chemical composition. The three major dynamic processes are the caged dynamics at early times, the intermediary primitive and the Johari-Goldstein β relaxation, and the terminal structural α relaxation. They are coupled together, and thus their properties are interrelated and universal. Experiments and simulations data of many different classes of glass-forming materials analyzed over the past 45 years and collected in the review, <em>Prog. Mater. Sci.</em> <strong>2023</strong>, <em>139</em>, 101130, have verified extensively the prediction of universality of the interrelated properties. In this paper we performed critical tests of the universal interrelated properties of the three processes in water involved in its liquid-glass transition problem. The positive results from the tests show water is no exception. The universal properties found in water have the benefits of solving the glass transition problem of water and resolving the controversies that last over several decades. Controversies instead of solutions in the past were due to failure to include caged dynamics and Johari-Goldstein β relaxation and their linkage to the structural α relaxation of water in interpreting the experimental data.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112748"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850523","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":"Two- and three-body dispersion coefficients for interaction of Cu and Ag atoms with Group I, II, and XII elements","authors":"Harpreet Kaur ,&nbsp;Jyoti ,&nbsp;Neelam Shukla ,&nbsp;Bindiya Arora","doi":"10.1016/j.chemphys.2025.112731","DOIUrl":"10.1016/j.chemphys.2025.112731","url":null,"abstract":"<div><div>The mounting interest in conducting thorough analyses and studies of long-range interactions stems from their wide-ranging applications in cold atomic physics, making it a compelling area for research. In this work, we have evaluated long range van der Waals dispersion (vdW) interactions of Cu and Ag atoms with atoms of group I (Li, Na, K, Rb, Cs, and Fr), II (Be, Mg, Ca, Sr, and Ba), XII (Zn, Cd, and Hg) as well as singly charged ions of group II (Be<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Mg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Ca<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Sr<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Ba<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) and XII (Zn<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, Cd<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and Hg<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) by calculating <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>(two-body) and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> (three-body) vdW dispersion coefficients. In order to obtain these <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> coefficients, we have evaluated the dynamic dipole polarizability of the considered atoms using appropriate relativistic methods and the sum-over-states approach. To ascertain the accuracy of our results, we have compared the evaluated static dipole polarizabilities of Cu and Ag atoms and their oscillator strengths for dominant transitions with available literature. The calculated values of <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> dispersion coefficients have also been compared with the previously reported results.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112731"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848433","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 reaction mechanism of UDMH and O2 on Cu2O (111) surface: A combined first-principles and reactive molecular dynamics study","authors":"Hao-yang Wang,&nbsp;Ying Jia,&nbsp;Xiao-meng Lv,&nbsp;Wan-ting Zhou","doi":"10.1016/j.chemphys.2025.112750","DOIUrl":"10.1016/j.chemphys.2025.112750","url":null,"abstract":"<div><div>Unsymmetrical dimethylhydrazine (UDMH), a widely used liquid propellant, has garnered significant attention for its environmental monitoring challenges. This study explores the adsorption properties and reaction mechanisms of UDMH and oxygen on the Cu₂O (111) surface through first-principles calculations and molecular dynamics simulations. Initially, adsorption energies and charge transfer dynamics were analyzed at various adsorption sites, revealing strong adsorption capacities for both UDMH and oxygen. Subsequently, molecular dynamics simulations elucidated the reaction pathways between UDMH and oxygen on the Cu₂O (111) surface. The results indicate that UDMH undergoes rapid redox reactions with oxygen, forming multiple stable compounds. This highlights the substantial impact of oxygen on the accuracy of UDMH concentration detection by Cu₂O-based sensors. These findings provide valuable insights for improving the design and functionality of gas-sensitive materials for UDMH detection.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112750"},"PeriodicalIF":2.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848434","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":"First-principles insights into metallic doping effects on yttrium twin grain boundary","authors":"Guanlin Lyu,&nbsp;Yuanxu Zhu,&nbsp;Yuguo Sun,&nbsp;Panpan Gao,&nbsp;Ping Qian","doi":"10.1016/j.chemphys.2025.112742","DOIUrl":"10.1016/j.chemphys.2025.112742","url":null,"abstract":"<div><div>This study systematically investigates the effects of 34 metallic dopants on the {<span><math><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn></math></span>} grain boundary in Yttrium-based alloys using first-principles calculations. Results reveal a strong segregation tendency of dopants near the grain boundary due to favorable segregation energies, with energy barriers influencing segregation positions. Strengthening energy calculations show all dopants enhance grain boundary strength when located nearby. Considering the stability of the grain boundary, 11 elements (Al, Zn, etc) are identified as preferentially segregating near the grain boundary, contributing to enhanced strength and stability. Trends in grain boundary energy and solubility among transition group elements correlate with valence electrons. Decomposition of strengthening energy reveals that chemical contributions dominate, while mechanical effects correlate with changes in Voronoi volume and solute atomic radius. DOS analysis indicates that hybridization between solutes and Yttrium d orbitals stabilizes the grain boundary. This study provides theoretical insights for optimizing dopants in Y-based alloys.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112742"},"PeriodicalIF":2.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833963","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 effect of glass transition temperature on fragility parameter in metallic glass-forming liquids","authors":"Qian Gao,&nbsp;Junfeng Xu","doi":"10.1016/j.chemphys.2025.112738","DOIUrl":"10.1016/j.chemphys.2025.112738","url":null,"abstract":"<div><div>The frequently used <em>m</em>_0.33, determined by the glass transition temperature <em>T</em>_g,0.33 at a heating rate <em>q</em> = 0.33 K/s in numerous studies, is compared with the Angell fragility parameter <em>m</em>_η, derived from <em>T</em>_g,η at a viscosity of <em>η</em> = 10¹² Pa s. Although <em>m</em>_0.33 exhibits an overall increasing trend with <em>m</em>_η, it does not accurately quantify the degree of deviation from the Arrhenius relation of <em>η</em>. Several counterexamples indicate that a larger <em>m</em>_0.33 can correspond to a smaller <em>m</em>_η. For 23 kinds of metallic glass-forming liquids, <em>T</em>_g,0.33 corresponds to viscosities ranging from 7.7 × 10⁷ Pa s to 1.5 × 10¹² Pa s. Consequently, <em>m</em>_0.33 is determined under non-uniform viscosity standards, making it unsuitable for accurately evaluating the departure of <em>η</em> from Arrhenius temperature dependence. However, <em>m</em>_0.33 can be converted to <em>m</em>_η by multiplying by a factor λ = (<em>T</em>_g,η/<em>T</em>_g,0.33) × [(<em>T</em>_g,0.33-<em>T</em>₀)/(<em>T</em>_g,η-<em>T</em>₀)]², where <em>T</em>₀ is the kinetic ideal glass transition temperature. The ratio <em>T</em>_g,η/<em>T</em>_g,0.33 is 0.962, with a high <em>R</em>² = 0.979. By using <em>T</em>_g,η ≈ 0.962<em>T</em>_g,0.33, a simpler approximate expression can be given as <em>m</em>_η ≈ 0.962 × {(1-<em>χ</em>)/(0.962-<em>χ</em>)}²<em>m</em>_0.33, where <em>χ</em> is <em>T</em>₀/<em>T</em>_g.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112738"},"PeriodicalIF":2.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824690","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":"First-principles study of triaxial strain effect on structural, mechanical, electronic, optical, and photocatalytic properties of K2SeBr6 for solar hydrogen production","authors":"Mihade El Akkel,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.chemphys.2025.112739","DOIUrl":"10.1016/j.chemphys.2025.112739","url":null,"abstract":"<div><div>This study represents the first comprehensive investigation into the photocatalytic performance of the double halide perovskite K₂SeBr₆ for hydrogen production via water splitting, employing density functional theory (DFT) as implemented in WIEN2k. The research encompasses an in-depth analysis of the structural, elastic, electronic, optical, transport, and photocatalytic properties of K₂SeBr₆. The findings reveal that K₂SeBr₆ fulfills the thermodynamic prerequisites for driving the water-splitting reaction. However, its band edges are significantly far from the water redox potentials, resulting in slower reaction kinetics. To address this limitation, the study investigates the application of tensile triaxial strains (2 %, 4 %, and 6 %). Tensile strain application reduces the bandgap energy, shifts optical absorption into the visible spectrum, and enhances the kinetics of the photocatalytic reactions. Additionally, the influence of pH on the photocatalytic efficiency of K₂SeBr₆ was thoroughly examined. Beyond its application in water splitting, the study explores the potential of K₂SeBr₆ for detecting and reducing CO₂ into useful chemicals and fuels. These findings propose effective strategies for optimizing K₂SeBr₆ as a multifunctional material, particularly as an efficient photocatalyst for solar-driven hydrogen production.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112739"},"PeriodicalIF":2.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143828515","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}