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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design

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Journal of energy Chemistry 2025年第2期101卷 34-41页

作者： Xin He Yujie Zhang Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang State Key Laboratory of advanced Electromagnetic technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology State Key Laboratory of Materials Processing and Die & Mould technology College of Materials Science and Engineering Huazhong University of Science and Technology Hubei collaborative innovation center for High-efficiency Utilization of Solar energy Hubei University of Technology

Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD) using semi-empirical force fields has become an essential tool for simulating solvation ***,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental *** some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been *** CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization *** empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization *** on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile *** experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation *** work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.

关键词： Classical molecular dynamics Electrolyte Simulations Solvation structure

Polarization structure transition of C-point singularities upon reflection

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Science China(Physics,Mechanics & Astronomy) 2025年第04期Mechanics & Astronomy) .卷 105-115页

作者： Weiming Zhen Zhi-Cheng Ren Xi-Lin Wang Jianping Ding Hui-Tian Wang National Laboratory of Solid State Microstructures and School of Physics Nanjing University collaborative innovation center of advanced Microstructures collaborative innovation center of Solid-State Lighting and energy-Saving Electronics

This paper provides a comprehensive study of the polarization transition of reflected C-point singularities. The reflection of star-and lemon-type C-point paraxial vector beams at an air-dielectric interface is investigated. For small oblique incidences, a topological phase transition is observed exclusively in spin-maintained modes, manifesting as a shift from a vortex phase to a spin phase. Notably, as the incident angle ranges from 0 to 90 degrees, another topological phase transition occurs, the total spin components of the reflected field undergoing an interchange of topological charges(TCs), resulting in a type transition of the C-point from the star(lemon)-type to the lemon(star)-type. Furthermore, the concurrence of the C-point beam throughout the reflection process can be modulated by the incident angle, spanning almost the entire spectrum from 0 to 1. The longitudinal and transverse displacements of each spin component as well as the overall beam shifts of the reflected beam are further analyzed, revealing their dependence on the incident beam's TC combination. These findings offer novel physical insights into polarization singularity-matter interactions, holding promise for advancing research in singular optics and its applications.

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Potential dependence in electrocatalysis:a theoretical perspective

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Science China Chemistry 2025年第1期68卷 21-25页

作者： Leyu Liu Zhaoming Xia Zeyu Wang Yinjuan Chen Hai Xiao Department of Chemistry Tsinghua UniversityBeijing 100084China Fundamental Science center of Rare Earths Ganjiang Innovation AcademyChinese Academy of SciencesGanzhou 341119China Key Laboratory of advanced Catalytic Materials and technology Advanced Catalysis and Green Manufacturing Collaborative Innovation CenterChangzhou UniversityChangzhou 213164China

Electrocatalysis is a key technology for the new energy era and sustainable development,serving as the interface for interconversion of electrical and chemical energies,which spans a wide spectrum of applications in sustainable energy and environmental *** reactions including electrochemical CO_(2)reduction reaction(eCO_(2)RR),hydrogen evolution reaction(HER),and oxygen evolution/reduction reactions(OER/ORR),hold essential promise for renewable energy technologies as well as complement the biogeochemical carbon and oxygen cycles.

关键词： spectrum interface Electrocatalysis

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Building Li-S batteries with enhanced temperature adaptability via a redox-active COF-based barrier-trapping electrocatalyst

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Journal of energy Chemistry 2025年第2期101卷 702-712页

作者： Jie Xu Acheng Zhu Zhangyu Zheng Yiming Qi Yuwen Cheng Yongjie Cao Bo Peng Lianbo Ma Yonggang Wang School of Materials Science and Engineering Key Laboratory of Efficient Conversion and Solid-state Storage of Hydrogen & Electricity of Anhui Province Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials of Ministry of Education Anhui University of Technology Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials Institute of New Energy iChEM (Collaborative Innovation Center of Chemistry for Energy Materials) Fudan University

Covalent organic frameworks（COFs） are promising materials for mitigating polysulfide shuttling in lithium-sulfur（Li-S） batteries,but enhancing their ability to convert polysulfides across a wide temperature range remains a challenge,Herein,we introduce a redox-active COF（RaCOF） that functions as both a physical barrier and a kinetic enhancer to improve the temperature adaptability of Li-S batteries,The RaCOF constructed from redox-active anthraquinone units accelerates polysulfide conversion kinetics through reversible C=O/C-OLi transformations within a voltage range of 1,7 to 2.8 V（***+/Li）,optimizing sulfur redox reactions in ether-based *** conventional COFs,RaCOF provides bidentate trapping of polysulfides,increasing binding energy and facilitating more effective polysulfide ***-situ XRD and ToF-SIMS analyses confirm that RaCOF enhances polysulfide adsorption and promotes the transformation of lithium sulfide（Li2S）,leading to better sulfur cathode ***,RaCOF-modified Li-S batteries demonstrate low self-discharge（4.0% decay over a 7-day rest）,excellent wide-temperature performance（stable from-10 to+60℃）,and high-rate cycling stability（94% capacity retention over 500 cycles at 5.0 C）.This work offers valuable insights for designing COF structures aimed at achieving temperature-adaptive performance in rechargeable batteries.

关键词： Covalent organic framework Lithium-sulfur batteries Redox-active property Wide-temperature adaptability

In situ synthetic C encapsulatedδ-MnO_(2with)O vacancies:a versatile programming in bio-engineering

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Science Bulletin 2025年第2期70卷 203-211页

作者： Wei Lv Zilei Shen Junlin Liu Xudong Li Fang Ding Dongyue Zhang Licheng Miao Xuefeng Lyu Ruijie Li Miaomiao Wang Yiming Li Jingwen Meng Chao Xu Institute of energy Power innovation North China Electric Power UniversityBeijing 102206China Key Laboratory of Epigenetic Regulation and Intervention Institute of BiophysicsChinese Academy of SciencesBeijing 100101China Key Laboratory of advanced energy Materials Chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjin 300071China collaborative innovation center of Integrated Exploitation of Bayan Obo Multi-Metal Resources Inner Mongolia University of Science and TechnologyBaotou 014010China

In this study,we successfully synthesized aδ-MnO_(2)cathode with O vacancies,encapsulated by C derived from pyromellitic acid,using a facile hydrothermal method followed by annealing in an Ar *** cathode’s structural stability and charge transfer kinetics are enhanced by inhibiting the formation of the by-product Zn_(4)SO_(4)(OH)_(6)4H_(2)O,regulating the Mn valence state,and suppressing the Jahn–Teller effect through the synergy of C encapsulation and O *** results in remarkable electrochemical performance,including a large capacity of 421.2 mAh g^(-1)at 0.1 A g^(-1),a high specific energy density of595.53 Wh kg^(-1),and exceptional long-cycle life stability with 90.88%over 4000 cycles at 10 A g^(-1),together with superior coulombic efficiency(~100%)in pure ZnSO_(4)***,the cathode materials demonstrate specific antitumor *** brief,this work introduces an in situ synthetic C encapsulatedδ-MnO_(2)with O vacancies expected to be applied in both large-scale energy storage and biomedicine.?2024 Science China *** by Elsevier *** Science China *** rights are reserved,including those for text and data mining,AI training,and similar technologies.

关键词： Zn-ion batteries C encapsulation O vacancies Synergistic effect Bio-engineering

In situ seed layer bandgap engineering leading to the conduction band offset reversion and efficient Sb2Se3 solar cells with high open-circuit voltage

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Journal of energy Chemistry 2025年第2期101卷 201-212页

作者： Yanting Jiang Weiyu Wang Zhirong Chen Zhenyu Fang Qiqiang Zhu Qiao Zheng Jionghua Wu Hui Deng Weihuang Wang Shuying Cheng Fuzhou University Institute of Micronano Devices & Solar Cells College of Physics & Information Engineering Jiangsu collaborative innovation center for Photovoltaic Science and Engineering

Sb2Se3solar cells have achieved a power conversion efficiency（PCE） of over 10%.However,the serious open-circuit voltage deficit(VOC-deificit),induced by the hard-to-control crystal orientation and heterojunction interface reaction,limits the PCE of vapor transport deposition（VTD） processed Sb2Se3solar *** overcome the VOC-deficit problem of VTD processed Sb2Se3solar cells,herein,an in-situ bandgap regulation strategy is innovatively proposed to prepare a wide band gap Sb2（S,Se）3seed layer（WBSL） at CdS/Sb2Se3heterojunction interface to improve the PCE of Sb2Se3solar *** analysis results show that the introduced Sb2（S,Se）3seed layer can enhance the [001] orientation of Sb2Se3thin films,broaden the band gap of heterojunction interface,and realize a "Spike-like" conduction band alignment withΔEc=0.11 *** addition,thanks to the suppressed CdS/Sb2Se3interface reaction after WBSL application,the depletion region width of Sb2Se3solar cells is widened,and the quality of CdS/Sb2Se3interface and the carrier transporting performance of Sb2Se3solar cells are significantly improved as ***,the harmful Se vacancy defects near the front interface of Sb2Se3solar cells can be greatly diminished by ***,the PCE of Sb2Se3solar cells is improved from 7.0% to 7.6%;meanwhile the VOCis increased to 466 mV which is the highest value for the VTD derived Sb2Se3solar *** work will provide a valuable reference for the interface and orientation regulation of antimony-based chalcogenide solar cells.

关键词： Band gap alignment Carrier transport Crystal orientation Open circuit voltage deficit Seed-layer

Pressure induced superconducting dome in LaNiGa_(2)

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Science China(Physics,Mechanics & Astronomy) 2025年第2期68卷 161-166页

作者： Yanan Zhang Dajun Su Zhaoyang Shan Yunshu Shi Rui Li Jinyu Wu Zihan Yang Kaixin Ye Fei Zhang Yanchun Li Xiaodong Li Chao Cao Valentin Taufour Lin Jiao Michael Smidman Huiqiu Yuan center for Correlated Matter and School of Physics Zhejiang UniversityHangzhou 310058China Department of Physics and Astronomy University of CaliforniaDavis 95616USA Beijing Synchrotron Radiation Facility Institute of High energy Physics Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Silicon and advanced Semiconductor Materials Zhejiang UniversityHangzhou 310058China collaborative innovation center of advanced Microstructures Nanjing 210093China

LaNiGa_(2)is a time-reversal symmetry breaking superconductor with symmetry protected band crossings,making it an ideal platform for investigating the interplay between unconventional superconductivity and electronic structure *** we present a transport study of LaNiGa_(2)under *** application of pressure to LaNiGa_(2)induces a significant enhancement of the superconducting transition temperature Tcat a pressure of 7 *** contrast,powder X-ray diffraction(XRD)results show no evidence of structural phase transitions up to 26.3 ***,the ratio of band diffusivity shows a sudden increase at around 7 GPa,suggesting possible pressure-induced changes in the electronic structure that are closely linked to the evolution of superconductivity.

关键词： high pressure superconductivity time-reversal breaking

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Platinum modification of metallic cobalt defect sites for efficient electrocatalytic oxidation of 5-hydroxymethylfurfural

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Journal of energy Chemistry 2025年第2期101卷 463-473页

作者： Haoyu Zhan Baixue Cheng Yankun Lu Danning Xing Xingshuai Lv Huining Huang Thomas Frauenheim Tao Wang Peng Zhou State Key Laboratory of Bio-fibers and Eco-textiles College of Materials Science and Engineering Collaborative Innovation Center of Shandong Marine Biobased Fibers and Ecological Textiles Institute of Marine Biobased Materials Qingdao University Shandong Institute of advanced technology College of Chemistry and Chemical Engineering Ocean University of China Tianjin Key Laboratory of advanced Functional Porous Materials Institute for New Energy Materials & Low-Carbon Technologies School of Materials Science and EngineeringTianjin University of Technology School of Science Constructor University Beijing Computational Science Research center College of Chemistry and Molecular Engineering Qingdao University of Science and Technology

Co3O4possesses both direct and indirect oxidation effects and is considered as a promising catalyst for the oxidation of 5-hydroxymethylfurfural（HMF）.However,the enrichment and activation effects of Co3O4on OH-and HMF are weak,which limits its further *** defect engineering can regulate the electronic structure,optimize the adsorption of intermediates,and improve the catalytic activity by breaking the symmetry of the material,which is rarely involved in the upgrading of *** this work,we prepare Co3O4with metal defects and load the precious metal platinum at the defect sites（PtVco）.The results of in-situ characterizatio ns,electrochemical measurements,and theoretical calculations indicate that the reduction of Co-Co coordination number and the formation of Pt-Co bond induce the decrease of electron filling in the antibonding orbitals of Co *** resulting upward shift of the d-band center of Co combined with the characteristic adsorption of Pt species synergically enhances the enrichment and activation of organic molecules and OH species,thus exhibiting excellent HMF oxidation activity(including a lower onset potential（1.14 V） and 19 times higher current density than pure Co3O4at 1.35 V).In summary,this work explores the adsorption enhancement mechanism of metal defect sites modified by precious metal in detail,provides a new option for improving the HMF oxidation activity of cobalt-based materials,broadens the application field of metal defect based materials,and gives an innovative guidance for the functional utilization of metal defect sites in biomass conversion.

关键词： Adsorption enhancement Biomass upgrading Coordination environment Electrocatalysis Metallic defect

Phase transition thermosensitive photocatalytic hydrogel for enhanced uranium extraction

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Science Bulletin 2025年第1期70卷 4-6页

作者： Jiacheng Zhang Yihui Yuan Ning Wang State Key Laboratory of Marine Resource Utilization in South China Sea Collaborative Innovation Center of Marine Science and TechnologyHainan UniversityHaikou 570228China

As a clean energy source,nuclear energy is crucial for realizing carbon neutralization and the construction of many nuclear plants is underway[1].According to an estimate by the International Atomic energy Agency,the global nuclear energy production is expected to increase by 56%between 2015 and 2030[2].However,with current consumption rate of uranium resources,terrestrial uranium reserves will be depleted within approximately 80 years[3,4].

关键词： approximate transition hydrogel