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Enhanced stability of highly-dispersed copper catalyst supported by hierarchically porous carbon for long term selective hydrogenation

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催化学报 2020年第7期41卷 1081-1090页

作者： Hu Nian Li Xiaoyun Liu Siming Wang Zhao He Xiaoke Hou Yuexin Wang Yuxiang Deng Zhao Chen Lihua Su Baolian Laboratory of Living Materials Wuhan University of Technology the State Key Laboratory of Advanced Technology for Material Synthesis and Processing Hubei Wuhan 430070 Wuhan University of Technology State Key Laboratory of Silicate Materials for Architectures Hubei Wuhan 430070 Laboratory of Inorganic Materials Chemistry (CMI) University of Namur Belgium Namur B-5000 Clare Hall University of Cambridge Cambridge CB3 9AL

Copper based catalysts have high potential for the substituent of noble-metal based catalysts as their high selectivity and moderate activity for selective hydrogenation reaction; however, achieving further high catalytic stability is very difficult. In this work, the carbonization process of Cu-based organic frameworks was explored for the synthesis of highly-dispersed Cu supported by hierarchically porous carbon with high catalytic performance for selective hydrogenation of 1,3-butadiene. The porous hierarchy of carbon support and the dispersion of copper nanoparticles can be precisely tuned by controlling the carbonization process. The resultant catalyst carbonized at 600 °C exhibits a rather low reaction temperature at 75 °C for 100% butadiene conversion with 100% selectivity to butenes, due to its reasonable porous hierarchy and highly-dispersed copper sites. More importantly, unprecedentedly stability of the corresponding Cu catalyst was firstly observed for selective 1,3-butadiene hydrogenation, with both 100% butadiene conversion and 100% butenes selectivity over 120 h of reaction at 75 °C. This study verifies that a simply control the carbonization process of metal organic frameworks can be an effective way to obtain Cu-based catalysts with superior catalytic performance for selective hydrogenation reaction.

关键词： Hierarchically porous structure Catalyst Cu/C Selective hydrogenation Metal organic frameworks

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Effect of Constituent Core-sizes on Microstructure and Dielectric Properties of BaTiO_3@(0.6BaTiO_3-0.4BiAlO_3) Core-Shell material

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Journal of Wuhan University of technology(materials Science) 2018年第3期33卷 589-597页

作者： APPIAH Millicent 郝华 CHEN Wenjin CHEN Cheng YAO Zhonghua CAO Minghe LIU Hanxing State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Material Science and EngineeringWuhan University of Technology International School of Materials Science and Engineering Wuhan University of Technology

The fundamental characteristics of varied initial core-sizes of Ba Ti O3（BT） and its influential role on the morphology and dielectric properties of Ba Ti O3@0.6 Ba Ti O3-0.4 Bi Al O3（BT@0.6 BT-0.4 BA） ceramic samples were studied. Alkoxide sol-precipitation method was adopted as revised chemical route to synthesize the constituent ＂core＂ BT powders in a dispersed phase, whereas the distinctive initial nano-sized particles were affected by the pre-calcination temperatures（600-900 ℃）.The microstructure of the uncoated BT ceramics revealed an exaggerated grain growth with an optimized dielectric constant（ε（max）〉9 000） whilst the coated ceramics behaved otherwise（grain growth inhibited） when sintered at an elevated temperature. Regardless of the previously studied solubility limit（about 0.1%） of BT-BA samples, BT@0.6 BT-0.4 BA maintained a maximum dielectric constant（ε（max）） ranging from 1 592 to 1 708 and tan δ less than 2% under a unit mole ratio at room temperature. In view of all these analyses, the initial nanometer sizes of the as-prepared BT-core powders combined with the increase effect of cation substitutions of Bi^（3＋） and Al^（3＋） in the shell content, induced the diffuse transition phase of BT@0.6 BT-0.4 BA composition.

关键词： MLCCs core-shell Alkoxide sol-precipitation relaxor grain boundary segregation

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Solvent-free synthesis of Co single atom and nanocluster decorated N-doped carbon for efficient oxygen reduction

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Chinese Chemical Letters 2024年

作者： Xinyuan Li Zhuozhu Li Wenzhong Huang Jiantao Li Wei Zhang Shihao Feng Hao Fan Zhuo Chen Sungsik Lee Congcong Cai Liang Zhou Hubei Longzhong Laboratory Wuhan University of Technology (Xiangyang Demonstration Zone) Xiangyang 441000 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China Chemical Sciences and Engineering Division Argonne National Laboratory Lemont IL 60439 United States X-ray Science Division Argonne National Laboratory Lemont IL 60439 United States Zhongyu Feima New Material Technology Innovation Center (Zhengzhou) Co. Ltd. High Technology Industrial Development Zone Zhengzhou 450001 China

The advancement of efficient, cheap, and durable catalysts for oxygen reduction reaction (ORR) to substitute Pt/C in metal-air batteries is of paramount importance. However, traditional solvent-based methods fall short in terms of environmental benign and scalability. Herein, a solvent-free organic-inorganic self-assembly approach is explored to construct cobalt single atom and cobalt nanocluster decorated nitrogen-doped porous carbon spheres (Co-SA/NC@NCS). The solvent-free synthesis demonstrates an impressively high yield (282 g/L) and the resultant Co-SA/NC@NCS possesses a high N content (6.9 wt%). Density functional theory calculations disclose that the Co-SAs and Co-NCs are able to optimize the surface oxygen adsorption capability and enhance the conductivity of the NCS, thereby facilitating the ORR performance. The solvent-free synthesis is also feasible for the synthesis of other non-noble metal element (Fe, Ni, and Zn) decorated nitrogen-doped porous carbon spheres.

关键词： Organic-inorganic self-assembly Nitrogen-doped carbon Oxygen reduction reaction Single atom catalyst Zn-air battery

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Hydrogen/Electron Amphiphilic Bi-Functional Water Molecular Inactivator-Assisted Interface Stabilization in Highly Reversible Zn Metal Batteries

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Angewandte Chemie 2024年第7期137卷

作者： Wenwei Zhang Dr. Shaohua Zhu Tong Yang Lu Wu Jinghao Li Jiang Liang Dr. Yu Liu Lianmeng Cui Chen Tang Xinran Chen Huiqing Zhou Fan Qiao Min Zhou Prof. Ping Luo Fengtong Chi Dr. Xiaobin Liao Prof. Lei Zhang Prof. Qinyou An State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China The State Key Laboratory of Refractories and Metallurgy and Institute of Advanced Materials and Nanotechnology Wuhan University of Science and Technology Wuhan 430081 China School of Chemistry and Chemical Engineering Shanghai Jiao Tong University 800 Dongchuan Road Shanghai 200240 China School of Materials and Chemical Engineering Hubei University of Technology Wuhan 430068 China Hubei Longzhong Laboratory Wuhan University of Technology (Xiangyang Demonstration Zone) Xiangyang Hubei 441000 China Zhongyu Feima New Material Technology Innovation Center (Zhengzhou) Co. Ltd. High Technology Industrial Development Zone Zhengzhou 450001 China

Continuous hydrogen-bond-network in aqueous electrolytes can lead to uncontrollable hydrogen transfer, and combining the interfacial parasitic electron consumption cause the side reaction in aqueous zinc metal batteries (AZMBs). Herein, hydrogen/electron amphiphilic bi-functional 1,5-Pentanediol (PD) molecule was introduced to stabilize the electrode/electrolyte interface. Stronger proton affinity of -OH in PD can break bulk-H 2 O hydrogen-bond-network to inhibit the activity of water, and electron affinity can enhance electron acceptation capability, which ensures that PD is preferentially bound to electrode material over H 2 O. Besides, the participation of PD in the Zn 2+ solvation structure reduces water content at the solid–liquid interface and promotes uniform deposition process by optimizing Zn 2+ de-solvation energy. Accordingly, dense and vertical zinc texture based on intrinsic steric hindrance effect of PD and formed SEI protective layer to induce stable Zinc anode-electrolyte interface. Moreover, an organic–inorganic shielding water layer was formed at the cathode side to suppress vanadium dissolution in vanadium Oxide. Consequently, Zn//Zn symmetric cell could cycle for more than 5600 hours at 1 mAh cm −2 @1 mA cm −2 (more than 250 hours at 50 °C). Besides, the VO 2 and I 2 cathode all achieved stable cycling performance and former pouch cell could reach average capacity of 0.13 Ah.

关键词： Electrode/electrolyte interface Active-water SEI Electron and proton affinity Cathode dissolution

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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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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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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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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

arXiv

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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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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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