Chemphyschem最新文献_第10页

Transformation Journey of Zr-Based Metal–Organic Frameworks: Study on Mechanics and Hydrogen Storage Under Doping Regulation zr基金属-有机骨架的转变历程：掺杂调控下的力学和储氢研究

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-30 DOI: 10.1002/cphc.70525

Yanhuai Ding, Dan Qian, Zhipeng Liu

{"title":"Transformation Journey of Zr-Based Metal–Organic Frameworks: Study on Mechanics and Hydrogen Storage Under Doping Regulation","authors":"Yanhuai Ding, Dan Qian, Zhipeng Liu","doi":"10.1002/cphc.70525","DOIUrl":"https://doi.org/10.1002/cphc.70525","url":null,"abstract":"This study delves into the transformation journey of Zr-based metal–organic frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of crystalline porous materials, have garnered significant attention due to their unique properties and broad potential applications in gas storage, separation, catalysis, and sensing. Among them, Zr-based MOFs stand out for their exceptional stability and high surface area. This study employs multiscale computational methods, including molecular dynamics simulations, grand canonical Monte Carlo simulations, and density functional theory, to conduct systematic research on six mainstream Zr-based MOF materials (UiO-66, UiO-67, UiO-68, MOF-801, MOF-802, and MOF-841). Under the conditions of 66 K and 1 bar, it explores the influence of metal ion substitution (Fe, Co, Ni, Cu, and Zn) on their mechanical properties and hydrogen storage performance. The study reveals that metal ion substitution can significantly regulate the structural stability and hydrogen adsorption capacity of Zr-based MOFs, providing an important basis for the design and optimization of high-performance MOF functional materials.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 15","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616875","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

Computational Simulation of Ammonia Borane Adsorption and Activation on Transition Metal-Doped Two-Dimensional MoS2 过渡金属掺杂二维二硫化钼上氨硼烷吸附和活化的计算模拟

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-30 DOI: 10.1002/cphc.70490

Jinrong Huo, Yuxin Tang, Xiaojian Sun, Chaozheng He

{"title":"Computational Simulation of Ammonia Borane Adsorption and Activation on Transition Metal-Doped Two-Dimensional MoS2","authors":"Jinrong Huo, Yuxin Tang, Xiaojian Sun, Chaozheng He","doi":"10.1002/cphc.70490","DOIUrl":"https://doi.org/10.1002/cphc.70490","url":null,"abstract":"Based on first-principles calculations within the framework of density functional theory (DFT), this study systematically investigates the adsorption and catalytic behavior of ammonia borane (H3BNH3, AB) molecules on transition metal (Ti, V, Cr, Fe, Co, Cu, Zn, Zr, Nb, Hf, Ta, W)-doped MoS2 surfaces. By analyzing the adsorption energy, BH bond elongation, charge transfer, and electronic structure characteristics, Zn-, Co-, and Cu-doped systems were identified as high-performance catalytic surfaces, among which Zn-MoS2 exhibits the most pronounced activation effect on the BH bond, with a maximum elongation of 18.3%. Further analysis combining charge density difference (CDD), Bader charge, and projected density of states (PDOS) reveals that the incorporation of Zn effectively modulates the electronic structure of the substrate, enhances charge transfer between the substrate and AB molecules, and promotes the accumulation of negative charge on hydrogen atoms, thereby significantly weakening the BH bond strength. This study elucidates the atomic- and electronic-level features of AB adsorption and BH bond preactivation on doped MoS2 surfaces, providing theoretical insights for the design of non-noble metal catalysts toward the initial step of AB-based hydrogen production.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 15","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617026","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

Effect of Alkali Metals on Physical Properties of Dynamically Stable XHfH3 (X = K, Rb, and Cs) Hydrides for Hydrogen Storage Applications: A Density Functional Theory and Ab Inito Molecular Dynamics Investigation 碱金属对动态稳定储氢用XHfH3 （X = K， Rb和Cs）氢化物物理性质的影响：密度泛函理论和Ab - into分子动力学研究

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-30 DOI: 10.1002/cphc.70523

Istiak Ahmed Ovi, Tasmi Akter, Md. Shahid Ahmad, Mubasshirul Islam Shihab, Mohd Taukeer Khan, Soumaya Gouadria, Omar Alsalmi, Sahar Abdalla

{"title":"Effect of Alkali Metals on Physical Properties of Dynamically Stable XHfH3 (X = K, Rb, and Cs) Hydrides for Hydrogen Storage Applications: A Density Functional Theory and Ab Inito Molecular Dynamics Investigation","authors":"Istiak Ahmed Ovi, Tasmi Akter, Md. Shahid Ahmad, Mubasshirul Islam Shihab, Mohd Taukeer Khan, Soumaya Gouadria, Omar Alsalmi, Sahar Abdalla","doi":"10.1002/cphc.70523","DOIUrl":"https://doi.org/10.1002/cphc.70523","url":null,"abstract":"First-principles and ab initio molecular dynamics (AIMD) simulations were employed to investigate the physical properties and hydrogen storage properties of novel cubic XHfH3 (X = K, Rb, and Cs) perovskite hydrides. To the best of our knowledge, this is the first theoretical study of these compounds. Negative formation energies (−1.60 to −1.35 eV/atom) confirm their thermodynamic stability, while AIMD simulations demonstrate structural integrity at 300 K and elevated temperatures over 10 ps. Phonon dispersion calculations reveal the dynamical stability of the Rb- and Cs-based compounds through the absence of imaginary phonon modes. Electronic band structure calculations using both GGA–PBE and HSE06 functionals indicate metallic behavior for all hydrides. Mechanical analysis confirms elastic stability and reveals a gradual transition from brittle to ductile behavior with increasing alkali cation size. Optical calculations show metallic characteristics with tunable plasmonic response and absorption behavior. Thermodynamic properties exhibit strong temperature-dependent phonon contributions, reflected in the evolution of enthalpy, entropy, and Gibbs free energy. Among the studied compounds, KHfH3 exhibits the highest hydrogen storage performance, with a gravimetric capacity of 1.35 wt.% and a volumetric capacity of 72 g H2/L. These findings highlight XHfH3 hydrides as promising candidates for hydrogen storage and multifunctional energy-related applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 15","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617025","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

Front Cover: A Theoretical Study of Electron Attachment to Uracil and 5-Halouracil (ChemPhysChem 15/2026) 封面：尿嘧啶和5-氟脲嘧啶电子附着的理论研究（chemphysichem 15/2026）

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-30 DOI: 10.1002/cphc.70537

Shubham Kumar, Manash Pratim Sarmah, Manabedra Sarma

引用次数: 0

A Molecular Dynamics Assisted Machine Learning Investigation on Property Dependent Transitions in a Mixture of Deep Eutectic Solvent and Water. 用分子动力学辅助机器学习研究深共晶溶剂和水混合物中性质相关转变。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70507

Deepak Kumar Panda, Tarun Kumar Kundu, Deepak Kumar Gorai

{"title":"A Molecular Dynamics Assisted Machine Learning Investigation on Property Dependent Transitions in a Mixture of Deep Eutectic Solvent and Water.","authors":"Deepak Kumar Panda, Tarun Kumar Kundu, Deepak Kumar Gorai","doi":"10.1002/cphc.70507","DOIUrl":"10.1002/cphc.70507","url":null,"abstract":"Deep eutectic solvents (DES) are highly viscous, which hinders their use in various applications. Their viscosities can be reduced by adding a small amount of water. However, when an excessive amount of water is added, the DES loses its inherent structure and becomes an aqueous solution of DES components. Various properties indicate structural changes from DES-dominant to water-dominant at different water concentrations. When hydrated DES is used for any application, it is very important that the original supramolecular structure is retained. Hence, it will be beneficial to have the property-dependent transition points in DES-water mixtures. We have proposed a method for determining those using classical molecular dynamics simulations and machine learning. Various structural and dynamical properties of DES-water mixtures at different water mole fractions are calculated and fitted using machine learning methods to locate their respective transition point. Transition points varied across properties, indicating a gradual disruption of the interactions present in the studied system.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 14","pages":"e70507"},"PeriodicalIF":2.4,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13421017/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148618536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electronic and Structural Effects in Porphyrin Metal-Organic Framework Sensitizers for Solid-State Dye-Sensitized Solar Cells. 固态染料敏化太阳能电池用卟啉金属-有机骨架敏化剂的电子和结构效应。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70508

Tommy Taing, Jesus Corona, Sailaja Muduganti, Xiyuan Yao, Matthew J Tang, Doroteo Manriquez, Crystal Xiong, Oscar O Bernal, Lun An, Long Qi, Dianlu Jiang, Yangyang Liu

{"title":"Electronic and Structural Effects in Porphyrin Metal-Organic Framework Sensitizers for Solid-State Dye-Sensitized Solar Cells.","authors":"Tommy Taing, Jesus Corona, Sailaja Muduganti, Xiyuan Yao, Matthew J Tang, Doroteo Manriquez, Crystal Xiong, Oscar O Bernal, Lun An, Long Qi, Dianlu Jiang, Yangyang Liu","doi":"10.1002/cphc.70508","DOIUrl":"10.1002/cphc.70508","url":null,"abstract":"Porphyrin metal-organic frameworks (PMOFs) offer structurally ordered and compositionally tunable platforms for sensitized photovoltaics. Titanium- and indium-based PMOFs, together with a tin-doped indium analog, were investigated as photosensitizers in solid-state dye-sensitized solar cells (ssDSSCs). Electrochemical and optical measurements confirmed favorable energy-level alignment with the TiO2 conduction band and the hole-transporting material, supporting charge injection and transport. Distinct crystallite morphologies between Ti- and In-based PMOFs govern interfacial geometry and recombination pathways within the mesoporous TiO2 scaffold. In contrast, the enhanced performance of In-PMOF(Sn) relative to In-PMOF is attributed primarily to dopant-induced modifications in redox behavior and interfacial charge-transfer kinetics rather than substantial shifts in frontier orbital energies. Although overall efficiencies remain modest, these findings establish clear structure-kinetics-performance relationships and demonstrate that node chemistry and dopant incorporation provide complementary strategies for tuning interfacial charge-transfer dynamics in PMOF-sensitized ssDSSCs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 14","pages":"e70508"},"PeriodicalIF":2.4,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13421032/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148618613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel Triazine Derivatives Efficiently Regulate the Interfacial Behavior of Metallic Zinc in Sulfuric Acid Electrolyte. 新型三嗪衍生物有效调节金属锌在硫酸电解质中的界面行为。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70516

Zhuohui Li, Kaixuan Yu, Weixing Ming, Ge Xu

{"title":"Novel Triazine Derivatives Efficiently Regulate the Interfacial Behavior of Metallic Zinc in Sulfuric Acid Electrolyte.","authors":"Zhuohui Li, Kaixuan Yu, Weixing Ming, Ge Xu","doi":"10.1002/cphc.70516","DOIUrl":"10.1002/cphc.70516","url":null,"abstract":"To investigate the corrosion and interfacial behavior of acidic zinc-based battery systems, this study employed 1 mol/L H2SO4 as a model electrolyte and focused on the severe corrosion and hydrogen evolution of zinc anodes in strongly acidic environments. A triazine derivative designed (ZBZ) was selected as a candidate organic inhibitor, and its inhibition performance and mechanism in the <math><mrow><mi>Zn</mi> <mo>/</mo> <msubsup><mi>SO</mi> <mn>4</mn> <mrow><mn>2</mn> <mo>-</mo></mrow> </msubsup> </mrow> </math> system were systematically examined. Electrochemical testing, surface morphology and composition analyses, and theoretical calculations reveal that ZBZ forms a dense, stable organic film on the zinc surface via multisite strong adsorption and a rigid conjugated skeleton, effectively suppressing zinc anodic dissolution and cathodic hydrogen evolution. As a result, the electrochemical stability and reversibility of the zinc electrode in strong acid are markedly enhanced. This work provides fundamental data on zinc anode corrosion in sulfuric acid and represents the extension of triazine-based organic inhibitors to highly reactive <math><mrow><mi>Zn</mi> <mo>/</mo> <msubsup><mi>SO</mi> <mn>4</mn> <mrow><mn>2</mn> <mo>-</mo></mrow> </msubsup> </mrow> </math> strong-acid systems, offering a basis for electrolyte optimization in acidic zinc-based batteries and for the molecular design of highly active zinc anode corrosion inhibitors.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 14","pages":"e70516"},"PeriodicalIF":2.4,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13400154/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148583544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metal-Centered Noncovalent Interactions: A Comparative Insight into π-Hole- and σ-Hole-Directed Bonds. 金属中心非共价相互作用：对π-空穴和σ-空穴定向键的比较研究。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70509

Sanskruti Ramprasad Mishra, Dipankar Sutradhar

{"title":"Metal-Centered Noncovalent Interactions: A Comparative Insight into π-Hole- and σ-Hole-Directed Bonds.","authors":"Sanskruti Ramprasad Mishra, Dipankar Sutradhar","doi":"10.1002/cphc.70509","DOIUrl":"10.1002/cphc.70509","url":null,"abstract":"This article investigates the π-hole-driven interactions of BeCl2, MgCl2, and HgCl2, as well as the σ-hole-directed interactions of MoOF4 and OsO4 with substituted pyridines. Among the π-hole complexes, the Be…N beryllium bond exhibits the highest binding strength, followed by Mg…N magnesium bond and Hg…N spodium bond, whereas within the σ-hole complexes, the Mo…N wolfium bond is stronger than the Os…N osme bond. The overall binding energy (ΔE) trend follows: BeCl2 > MgCl2 > MoOF4 > HgCl2 > OsO4, and shows a linear correlation with the deformation energy of the Lewis acids. AIM analysis reveals partial covalent character of all M…N interactions (M = metal), except MgCl2 complexes, which are predominantly electrostatic in nature. Natural bond orbital (NBO) analysis indicates that although second-order hyperconjugation energies correlate with ΔE within each class, they are not solely determinative; notably, despite significantly higher E2 values corresponding to LP(N) → LP*(M) interaction in BeCl2 relative to MgCl2 complexes, the difference in ΔE remains marginal due to a larger opposing exchange contribution in BeCl2 complexes. Furthermore, while σ-hole complexes are primarily governed by LP(N) → σ*(M-O) interactions, MoOF4 uniquely exhibits an additional LP(N) → LP*(Mo) orbital interaction. The bond (MCl/MO) elongations and the corresponding vibrational redshifts show strong linear correlations with ΔE.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 14","pages":"e70509"},"PeriodicalIF":2.4,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13407219/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148599889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hydrogen Spillover in Isotopic Exchange Reaction. 同位素交换反应中的氢溢出。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70517

Yurii A Zolotarev, Eduard V Bocharov, Yurii A Borisov, Alexander K Dadayan, Yaroslav V Bershatsky, Igor Yu Nagaev, Nikolay F Myasoedov

引用次数: 0

Perovskites in Environmental and Energy Catalysis: Transitioning From Lead-Based to Lead-Free Architectures. 钙钛矿在环境和能源催化中的应用：从铅基结构到无铅结构的过渡。

IF 2.4 3区化学

Chemphyschem Pub Date : 2026-07-29 DOI: 10.1002/cphc.70519

Vishakha Takhar, Dharam Dev, Soumyajit Jana, Rupak Banerjee, Arnab Dutta

{"title":"Perovskites in Environmental and Energy Catalysis: Transitioning From Lead-Based to Lead-Free Architectures.","authors":"Vishakha Takhar, Dharam Dev, Soumyajit Jana, Rupak Banerjee, Arnab Dutta","doi":"10.1002/cphc.70519","DOIUrl":"10.1002/cphc.70519","url":null,"abstract":"Perovskite materials have emerged as versatile platforms for sustainable photocatalytic and photoelectrocatalytic applications, addressing critical challenges in environmental remediation and clean energy conversion. This Review comprehensively examines oxide perovskites (ABO3), lead-based and lead-free halide perovskites (ABX3, A3B2X9), layered architectures including Ruddlesden-Popper and Dion-Jacobson phases, and perovskite-derived catalysts for pollutant degradation, CO2 reduction, water splitting (HER/OER), and integrated waste-to-fuel conversion. Unlike previous reviews that separately focus on oxide or halide systems or isolated applications, this work establishes a unified environmental-energy catalysis framework that systematically compares diverse perovskite families while emphasizing the transition from Pb-based to Pb-free architectures. Particular attention is given to defect-mediated structure-function relationships, including A/B-site engineering, oxygen and halide vacancy regulation, and heterostructure design, which collectively enhance visible-light harvesting, charge separation, and multielectron redox kinetics. Side-by-side comparisons of lead-based and lead-free systems clarify the catalytic, environmental, and stability implications of Pb substitution. Although Pb-free perovskites offer significant sustainability advantages, challenges related to long-term durability, mechanistic understanding, and scalable synthesis remain unresolved. Future directions involving DFT- and machine learning-guided design, interface engineering, and pilot-scale implementation are highlighted to accelerate the development of next-generation sustainable perovskite catalysts.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"27 14","pages":"e70519"},"PeriodicalIF":2.4,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13421050/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148618621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0