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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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High-Entropy Lithium Argyrodite Solid Electrolytes Enabling Stable All-Solid-state Batteries

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Angewandte Chemie 2023年第50期135卷

作者： Shenghao Li Jing Lin Mareen Schaller Sylvio Indris Xin Zhang Torsten Brezesinski Ce-Wen Nan Shuo Wang Florian Strauss Center of Smart Materials and Devices State Key Laboratory of Advanced Technology for Materials Synthesis and Processing & School of Material Science and Engineering Wuhan University of Technology Wuhan 430070 China Institute of Nanotechnology Karlsruhe Institute of Technology (KIT) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany Institute for Applied Materials-Energy Storage Systems (IAM-ESS) Karlsruhe Institute of Technology (KIT) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Germany State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing 100084 China Foshan (Southern China) Institute for New Materials Foshan 528200 China

Superionic solid electrolytes (SEs) are essential for bulk-type solid-state battery (SSB) applications. Multicomponent SEs are recently attracting attention for their favorable charge-transport properties, however a thorough understanding of how configurational entropy (Δ S conf ) affects ionic conductivity is lacking. Here, we successfully synthesized a series of halogen-rich lithium argyrodites with the general formula Li 5.5 PS 4.5 Cl x Br 1.5- x (0≤ x ≤1.5). Using neutron powder diffraction and 31 P magic-angle spinning nuclear magnetic resonance spectroscopy, the S 2− /Cl − /Br − occupancy on the anion sublattice was quantitatively analyzed. We show that disorder positively affects Li-ion dynamics, leading to a room-temperature ionic conductivity of 22.7 mS cm −1 (9.6 mS cm −1 in cold-pressed state) for Li 5.5 PS 4.5 Cl 0.8 Br 0.7 (Δ S conf =1.98 R ). To the best of our knowledge, this is the first experimental evidence that configurational entropy of the anion sublattice correlates with ion mobility. Our results indicate the possibility of improving ionic conductivity in ceramic ion conductors by tailoring the degree of compositional complexity. Moreover, the Li 5.5 PS 4.5 Cl 0.8 Br 0.7 SE allowed for stable cycling of single-crystal LiNi 0.9 Co 0.06 Mn 0.04 O 2 (s-NCM90) composite cathodes in SSB cells, emphasizing that dual-substituted lithium argyrodites hold great promise in enabling high-performance electrochemical energy storage.

关键词： Argyrodite High-Entropy materials Solid Electrolyte Solid-state Batteries

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Light-Assisted Semi-Hydrogenation of 1,3-Butadiene with Water

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Angewandte Chemie 2022年第38期134卷

作者： Qi-Chen Wei Ya Chen Prof. Zhao Wang Da-Zhuang Yu Wei-Hao Wang Jian-Quan Li Prof. Li-Hua Chen Prof. Yu Li Prof. Bao-Lian Su Laboratory of Living Materials the State Key Laboratory of Advanced Technology for Material Synthesis and Processing Wuhan University of Technology Wuhan 430070 Hubei China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Guangdong Laboratory Xianhu Hydrogen Valley Foshan 528200 P. R. China Laboratory of Inorganic Materials Chemistry (CMI) University of Namur 61 rue de Bruxelles 5000 Namur Belgium

Sustainable processes for semi-hydrogenation of alkynes/alkadienes impurities in alkenes feedstocks are in great demand in industry as the utilization of excessive hydrogen, high temperature and unsatisfactory alkenes selectivity of the current thermo-catalytic route, however, their development is still challenging. Herein, we innovate a light-assisted semi-hydrogenation process in gas-feed fixed bed reactor, with water as hydrogen atom source by in situ photocatalysis. Using Pd/TiO 2 as model catalyst, this process shows an excellent catalytic performance for the semi-hydrogenation of 1,3-butadiene, with 100 % of butenes selectivity at ≈99 % of conversion over 180 h of reaction at ambient temperature driven by 66 mW cm −2 of irradiation intensity. This light-driven, H 2 -free, ambient temperature semi-hydrogenation process, with superior performance to that of thermocatalytic route, shows attractive to bring an evolution in industrial hydrogenation technology to an economical and safe way.

关键词： 1,3-Butadiene Pd/TiO2 Photocatalysis Semi-Hydrogenation Unsaturated Hydrocarbons

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Sulfurized Composite Interphase Enables a Highly Reversible Zn Anode

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Angewandte Chemie 2024年第7期137卷

作者： Lu Wu Dr. Hao Yuan Yongkang An Dr. Jianguo Sun Yu Liu Dr. Han Tang Wei Yang Lianmeng Cui Jinghao Li Prof. Qinyou An Prof. Yong-Wei Zhang Prof. Lin Xu Prof. Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Wuhan 430070 China Institute of High Performance Computing (IHPC) Agency for Science Technology and Research (A*STAR) 1 Fusionopolis Way #16-16 Connexis Singapore 138632 Singapore Department of Materials Science and Engineering National University of Singapore Singapore 117574 Singapore Hubei Provincial Key Laboratory of Green Materials for Light Industry School of Materials and Chemical Engineering Hubei University of Technology Wuhan 430068 China Hubei Longzhong Laboratory Wuhan University of Technology (Xiangyang Demonstration Zone) Xiangyang 441000 China Zhongyu Feima New Material Technology Innovation Center (Zhengzhou) Co. Ltd. Zhengzhou 450001 China

The stability and reversibility of Zn anode can be greatly improved by in situ construction of solid electrolyte interphase (SEI) on Zn surface via a low-cost design strategy of ZnSO 4 electrolyte. However, the role of hydrogen bond acceptor -SO 3 accompanying ZnS formation during SEI reconstruction is overlooked. In this work, we have explored and revealed the new role of -SO 3 and ZnS in the in situ formed sulfide composite SEI (SCSEI) on Zn anode electrochemistry in ZnSO 4 aqueous electrolytes. Structure characterization and DFT demonstrate that the introduction of -SO 3 can not only reduce the dehydration energy of [Zn(H 2 O) 6 ] 2+ , but also enhance the stability of the ZnS/Zn interface and homogenize the ZnS/Zn interface electric field, thereby significantly improving the dynamic kinetics and uniform deposition of Zn 2+ . Owing to the synergistic effect of ZnS and -SO 3 , a high cycling stability of 1500 h with a cumulative-plated capacity of 7.5 Ah cm −2 at 10 mA cm −2 has been achieved within the symmetrical cell. Furthermore, the full cell with NH 4 V 4 O 10 cathode exhibits outstanding cyclic stability, exceeding 2000 cycles at 5 A g −1 and maintaining a Coulombic efficiency of 100 %. These new insights into anionic synergistic strategy could significantly enhance the practical application of zinc-ion batteries.

关键词： electrolyte in situ sulfurized SEI anionic synergistic zinc ion batteries

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Light-Assisted Semi-Hydrogenation of 1,3-Butadiene with Water

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Angewandte Chemie (International ed. in English) 2022年第38期61卷 e202210573页

作者： Qi-Chen Wei Ya Chen Zhao Wang Da-Zhuang Yu Wei-Hao Wang Jian-Quan Li Li-Hua Chen Yu Li Bao-Lian Su Laboratory of Living Materials the State Key Laboratory of Advanced Technology for Material Synthesis and Processing Wuhan University of Technology Wuhan 430070 Hubei China. Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Guangdong Laboratory Xianhu Hydrogen Valley Foshan 528200 P. R. China. Laboratory of Inorganic Materials Chemistry (CMI) University of Namur 61 rue de Bruxelles 5000 Namur Belgium.

Sustainable processes for semi-hydrogenation of alkynes/alkadienes impurities in alkenes feedstocks are in great demand in industry as the utilization of excessive hydrogen, high temperature and unsatisfactory alkenes selectivity of the current thermo-catalytic route, however, their development is still challenging. Herein, we innovate a light-assisted semi-hydrogenation process in gas-feed fixed bed reactor, with water as hydrogen atom source by in situ photocatalysis. Using Pd/TiO as model catalyst, this process shows an excellent catalytic performance for the semi-hydrogenation of 1,3-butadiene, with 100 % of butenes selectivity at ≈99 % of conversion over 180 h of reaction at ambient temperature driven by 66 mW cm of irradiation intensity. This light-driven, H -free, ambient temperature semi-hydrogenation process, with superior performance to that of thermocatalytic route, shows attractive to bring an evolution in industrial hydrogenation technology to an economical and safe way.

关键词： 1,3-Butadiene Pd/TiO2 Photocatalysis Semi-Hydrogenation Unsaturated Hydrocarbons

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2nd international workshop on graphene and C3N4-based photocatalysts

2nd international workshop on graphene and C3N4-based photoc...

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作者： Yu, Jiaguo Jaroniec, Mietek State Key Laboratory of Advanced Technology for Material Synthesis and Processing Wuhan University of Technology Luoshi Road 122# Wuhan430070 China

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Naphthyl Substituted Impurities Induce Efficient Room Temperature Phosphorescence

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Angewandte Chemie 2023年第50期135卷

作者： Weiguo Qiao Ming Yao Jingwen Xu Haiyan Peng Jianlong Xia Xiaolin Xie Zhong'an Li Key Laboratory for Material Chemistry of Energy Conversion and Storage Ministry of Education School of Chemistry and Chemical Engineering State Key Laboratory of Materials Processing and Die & Mould Technology Huazhong University of Science and Technology Wuhan 430074 China Contribution: Conceptualization (supporting) Investigation (lead) Methodology (equal) Resources (lead) Writing - original draft (lead) Writing - review & editing (supporting) Contribution: Investigation (supporting) Methodology (supporting) Resources (supporting) Writing - review & editing (supporting) School of Chemistry Chemical Engineering and Life Science State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China Contribution: Investigation (supporting) Methodology (supporting) Writing - review & editing (supporting) Contribution: Investigation (supporting) Project administration (supporting) Supervision (supporting) Writing - review & editing (supporting) Contribution: Investigation (supporting) Project administration (supporting) Writing - review & editing (supporting) Contribution: Project administration (supporting) Resources (supporting) Writing - review & editing (supporting)

Accidentally, it was found that triphenylamine (TPA) from commercial sources shows ultralong yellow-green room temperature phosphorescence (RTP) like commercial carbazole, which however disappears for lab-synthesized TPA with high purity. Herein, we for the first time identify the impurity types that cause RTP of commercial TPA, which are two N , N -diphenyl-naphthylamine isomers. Due to similar molecular polarity and very trace amount (≈0.8 ‰, molar ratio), these naphthyl substituted impurities can be easily overlooked. We further show that even at an extremely low amount (1000000 : 1, mass ratio) of impurities, RTP emission is still generated, attributed to the triplet-to-triplet energy transfer mechanism. Notably, this doping strategy is also applicable to the triphenylphosphine and benzophenone host systems, of which strong RTP emission can be activated by simply doping the corresponding naphthyl substituted analogues into them. This work therefore provides a general and efficient host/guest strategy toward high performance and diverse organic RTP materials.

关键词： Host-Guest System Impurities Room Temperature Phosphorescence Triphenylamine Triplet-to-Triplet Energy Transfer

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Preface to Special Issue for Chinese Symposium on Photocatalytic materials(CSPM)

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Chinese Journal of Catalysis 2019年第3期40卷 239-239页

作者：余家国李鑫李朝晖 State Key Laboratory of Advanced Technology for Material Synthesis and Processing Wuhan University of Technology College of Forestry and Landscape Architecture Key Laboratory of Energy Plants Resource and Utilization Ministry of Agriculture South China Agricultural University State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University

The Chinese Symposium on Photocatalytic materials (CSPM) was held at the Wuhan University of technology, Wuhan, China on July 26-29, 2018. The CSPM symposium was jointly organized by Wuhan University of technology, Fuzhou University and Xuchang University, and was supported by National Natural Science Foundation of China (NSFC), Wuhan University of technology, Fuzhou University, Xuchang University, Beijing Perfectlight and others. More than 320 colleagues from four continents (Asia, America, Australia and Europe) participated in this symposium, and presented 10 plenary lectures, 13 keynote lectures, 35 invited lectures, 8 oral lectures and 144 posters. 10 best posters were selected.

关键词：光催化材料学术研讨会

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Grain boundary effects on piezoelectric properties of the core–shell-structured BaTiO_(3)@TiO_(2) ceramics

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Journal of Advanced Dielectrics 2018年第6期8卷 118-126页

作者： Xixi Li Zhonghua Yao Juan Xie Zongxin Li Hua Hao Minghe Cao Amjad Ullah Atta Ullah Abdul Manan Hanxing Liu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Material Science and Engineering Wuhan University of Technology Wuhan 430070P.R.China Department of Physics University of Science and Technology BannuKPKPakistan

Grain boundary effect on BaTiO_(3) has been widely investigated for several ***,all of them tailored the grain boundary by grain size of BaTiO_(3).In this case,a direct way was introduced to modify the grain boundary by coating technique to investigate the role of grain boundary in ferroelectric *** phase TiO_(2) was employed to investigate grain boundary effects on the electrical properties of BaTiO3 piezoelectric ***_(2) coating can result in the reduction of piezoelectric and ferroelectric properties and the annealing process in oxygen can increase piezoelectric behavior of pure BaTiO3 due to valence state of Ti ions while that remains for Ti-modified composition possibly due to the increased grain boundary effect by impedance *** with ferroelectric grain,grain boundary plays a critical role to impact the electrical properties of perovskite-type ferroelectric materials.

关键词： Piezoelectric properties ferroelectric properties BaTiO3 and titanates defects

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Author Correction: Reversely trapping atoms from a perovskite surface for high-performance and durable fuel cell cathodes

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Nature Catalysis 2024年 1244页

作者： Zechao Zhuang Jiarui Yang Dingsheng Wang Yadong Li Yihang Li Liangdong Fan Ruohan Yu Jinsong Wu Lixue Xia Yan Zhao Zhiquan Lang Jiexin Zhu Jiazhao Huang Jiaou Wang Yu Wang Department of Chemistry Tsinghua University Beijing P. R. China College of Chemistry and Environmental Engineering Shenzhen University Shenzhen P. R. China Interdisciplinary Research Center of Smart Sensors Academy of Advanced Interdisciplinary Research Xidian University Xi’an P. R. China Nanostructure Research Centre Wuhan University of Technology Wuhan P. R. China State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and Engineering Wuhan University of Technology Wuhan P. R. China The Institute of Technological Sciences Wuhan University Wuhan P. R. China Center for Marine Materials Corrosion and Protection College of Materials Xiamen University Xiamen P. R. China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan P. R. China State Key Laboratory of Material Processing and Die & Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan P. R. China Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences Beijing P. R. China Shanghai Synchrotron Radiation Facility Shanghai Institute of Applied Physics Chinese Academy of Sciences Shanghai P. R. China

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