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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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TiO 2 -rGO-Cu complex: A photocatalyst possessing an interfacial electron transport mechanism to enhance hydrogen production from seawater

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Chemical Physics Letters 2023年 822卷

作者： Lei Xia Yi Lu Yuan-Zhou Li Zhi-Yi Hu Xiao-Yu Yang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing & School of Materials Science and Engineering Wuhan University of Technology 122 Luoshi Road Wuhan 430070 China Nanostructure Research Centre (NRC) Wuhan University of Technology 122 Luoshi Road 430070 Wuhan Hubei China Institut für Anorganische Chemie und Strukturchemie Heinrich-Heine-Universität Düsseldorf Universitätsstraße 1 Düsseldorf 40225 Germany

Photocatalytic hydrogen production from seawater has great prospects for generating clean energy from renewable resources. We designed a TiO 2 -rGO-Cu photocatalyst that possesses a pathway for directed electron transfer from nitrogen-doped TiO 2 to rGO and then to Cu nanoparticles, which leads to efficient electron-hole pairs separation. Results show that TiO 2 -rGO-Cu has a hydrogen production rate of 16.08 mmol h −1 g −1 in simulated seawater, which is as much as 25 times higher than that of TiO 2 . The mechanism for a highly efficient directional interfacial electron transport is proposed. The strategy could be effective for designing new photocatalysts for hydrogen production from seawater.

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Calcination-regulated Microstructures of Donor-Acceptor Polymers towards Enhanced and Stable Photocatalytic H2O2Production in Pure Water

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Angewandte Chemie 2022年第39期134卷

作者： Chao Yang Sijie Wan Dr. Bicheng Zhu Prof. Jiaguo Yu Prof. Shaowen Cao State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Wuhan 430070 P. R. China Laboratory of Solar Fuel Faculty of Materials Science and Chemistry China University of Geosciences 388 Lumo Road Wuhan 430074 P. R. China

Regulating molecular structure of donor-acceptor (D-A) polymer is a promising strategy to improve photoactivity. Herein, a porous nanorod-like D-A polymer is synthesized via a strategy of supramolecular chemistry combined with subsequent calcination treatment. This polymer consists of benzene rings (D) and triazine (A) that are linked by amido bond (−CONH−). −CONH− further partially cracks into cyano groups (−C≡N) (A) under calcination. The ratio of benzene to triazine could be tuned to adjust the −C≡N content by varying the calcination atmosphere. Such regulation of molecular structure could modulate the band structure of D-A polymer and endow it with unique porous nanorod-like morphology, leading to the achievement of two-electron oxygen reduction and two-electron water oxidation and the improvement of exciton splitting, O 2 adsorption and activation. These merits synergistically ensure a highly efficient and stable photocatalytic H 2 O 2 production in pure water.

关键词： Donor-Acceptor Polymer H2O2 Microstructure Regulation Photocatalytic ORR Reaction Pathway

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Local large temperature difference and ultra-wideband photothermoelectric response of the silver nanostructure film/carbon nanotube film heterostructure

arXiv

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arXiv 2021年

作者： Lv, Bocheng Wu, Weidong Xie, Yan Zhu, Jia-Lin Cao, Yang Ma, Wanyun Yang, Ning Chu, Weidong Wei, Jinquan Sun, Jia-Lin State Key Laboratory of Low-Dimensional Quantum Physics Department of Physics Tsinghua University Beijing100084 China Department of Engineering Physics Tsinghua University Beijing100084 China School of Instrumentation Science and Opto-Electronics Engineering Beijing Information Science & Technology University Beijing100192 China Institute of Applied Physics and Computational Mathematics Beijing100088 China Key Lab for Advanced Materials Processing Technology of Education Ministry School of Materials Science and Engineering Tsinghua University Beijing100084 China

Photothermoelectric materials have important applications in many fields. Here, we joined a silver nanostructure film (AgNSF) and a carbon nanotube film (CNTF) by van der Waals force to form a AgNSF/CNTF heterojunction, which shows excellent photothermal and photoelectric conversion properties. The local temperature difference (Δτ) and the output photovoltage increase rapidly when the heterojunction is irradiated by lasers with wavelengths ranging from ultraviolet to terahertz. The maximum of the Δτreaches 205.9 K, which is significantly higher than that of other photothermoelectric materials reported in literatures. The photothermal and photoelectric responsivity depend on the wavelength of lasers, which are 175~601 K W-1 and 9.35~40.4 mV W-1, respectively. We demonstrate that light absorption of the carbon nanotube is enhanced by local surface plasmons, and the output photovoltage is dominated by Seebeck effect. The AgNSF/CNTF heterostructure can be used as high-efficiency sensitive photothermal materials or as ultra-wideband fast-response photoelectric *** Codes 78 © 2021, CC BY.

关键词： Heterojunctions

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Catalytic Decomposition of Nitric Oxide by LaCoO3 Nano-particles Prepared by Rotary CVD

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Journal of Wuhan University of technology(materials Science) 2018年第2期33卷 368-374页

作者：徐鹏涂溶 ZHANG Song YANG Meijun LI Qizhong GOTO Takashi ZHANG Lianmeng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba-ku Sendai 980-8577 Japan

Catalytic direct decomposition of NO by perovskite-type catalysts has attracted much attention for the various possible components and the unique structure. LaCoO_3 nanoparticles were precipitated on a-Al_2O_3 micro powders by rotary chemical vapor deposition（rotary CVD） and its catalytic performance for the decomposition of NO was investigated. LaCoO_3 nano-particles with 100 nm in average diameter and 1.5% in mass were uniformly dispersed on a-Al_2O_3 powder. The conversion of NO increased with increasing temperature from 400 to 950 ℃, and reached 28.7% at 950 ℃. The gas velocity of transformed NO on LaCoO_3 nano-particles catalyst per mass unit was 7.7 mL/（g min）, showing a good catalytic activity over the calculated results of pure catalysts. After five times of aging performance experiments, the NO conversion kept the same value, showing a good aging performance and thermal stability.

关键词： rotary chemical vapor deposition LaCoO3 nano-particles NO decomposition catalyst

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Phase microstructure evaluation and microwave dielectric properties of (1-x)Mg_(0.95)Ni_(0.05)Ti_(0.98)Zr_(0.02)O_3–xCa_(0.6)La_(0.8/3)TiO_3 ceramics

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Journal of advanced Ceramics 2018年第1期7卷 72-78页

作者： Abdul MANAN Zahid ULLAH Arbab Safeer AHMAD Atta ULLAH Dil Faraz KHAN Arshad HUSSAIN Mati Ullah KHAN Laboratory for Research in Advanced Materials Department of Physics University of Science and TechnologyBannu Department of Physics Islamia College State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and Engineering Wuhan University of Technology Department of Chemistry University of Science and Technology Department of Physics Kohat University of Science and Technology

All the compositions in the(1-x)Mg_(0.95)Ni_(0.05)Ti_(0.98)Zr_(0.02)O_3–xCa_(0.6)La_(0.8/3)TiO_3(0 ≤ x ≤ 0.2) series were fabricated using solid state sintering route. Mg_(0.95)Ni_(0.05)Ti_(0.98)Zr_(0.02)O_3 possessed excellent microwave dielectric properties with ε_r ≈ 17.1, Q_uf_0 ≈ 195855 GHz, and τ_f ≈-46 ppm/℃. t f was tuned through zero by mixing with Ca_(0.6)La_(0.8/3)TiO_3. In the present study, τ_f ≈-2 ppm/℃ with er ≈ 23.9 and high Q_uf_0 ≈ 115870 GHz was achieved for x = 0.15, i.e., for a mixture of 85% Mg_(0.95)Ni_(0.05)Ti_(0.98)Zr_(0.02)O_3–xCa_(0.6)La_(0.8/3)TiO_3.

关键词： phase microstructure density ilmenite structure

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Electrochemical Responsive Alginate Chains Rendered Sol-to-Gel Gradient Electrolyte towards Practical Ah-level Zinc Metal Pouch Cell

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Angewandte Chemie 2025年

作者： Liheng Zheng Linhui Chang Shiyan Xue Prof. Kangning Zhao Bomian Zhang Prof. Weidong He Feng Tao Jinghao Li Prof. Min Wang Qinyou An Prof. Lei Zhang The Sanya Science and Education Innovation Park of Wuhan University of Technology Sanya 572000 P. R. China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 P. R. China School of Materials Science and Engineering & State Key Laboratory of Advanced Special Steel Shanghai University Shanghai 200444 P. R. China School of Physical Sciences Great Bay University Dongguan 523000 P. R. China Department of Applied Physics The Hong Kong Polytechnic University Hong Kong S.A.R 999077 P. R. China Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 P. R. China

Zinc metal batteries have been considered as an appealing candidate for grid-scale energy storage devices, but are hindered by the instable interface. Herein, we design a sol-to-gel gradient electrolyte through the simultaneous electrochemical deposition of Zn 2+ and alginate. The electrochemical gelation of alginate creates a gradient sol-to-gel interface and enables the high ionic conductivity, where vehicular mechanism dominated transport is maintained in the bulk electrolyte, while a lean-water hydrogel like state is created at the Zn/electrolyte interface to reduce water activity. The electrochemical active alginate undergoes a gelation process to form an egg-shell to confine the Zn 2+ , rendering a 2D growth mode and inhibiting dendrite growth. By taking the advantages of both fast ion transport and stable interface, the full cell based on Zn/VO 2 achieved a stable cycling of 400 cycles at an industrial-level areal capacity of over 4 mAh cm −2 with a capacity retention of 89.25 %. Additionally, we demonstrate the Ah-level pouch cell, which stably operates for over 200 cycles with an almost unity average coulombic efficiency (over 99.90 %). By demonstrating the remarkable performance, our work represents an advancement in zinc metal batteries toward a practical scale and is expected to set a stepping stone for transformative advancements in energy storage technologies.

关键词： Zinc Ion Battery Sol-to-Gel Gradient Electrolyte Confined Deposition Gradient Interphase Pouch Cell

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Surface Molecular Engineering for Fully Textured Perovskite/Silicon Tandem Solar Cells

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Angewandte Chemie 2024年第36期136卷

作者： Jun Chen Shaofei Yang Dr. Long Jiang Ke Fan Zhiliang Liu Wentao Liu Dr. Wei Li Prof. Haitao Huang Prof. Hong Zhang Prof. Kai Yao Institute of Photovoltaics School of Physics and Materials Science Nanchang University Nanchang 330031 China These authors contributed equally: Jun Chen Shaofei Yang Long Jiang and Ke Fan. Suzhou Maxwell Technologies Co. Ltd. Suzhou 215200 China State Key Laboratory of Oil and Gas Equipment CNPC Tubular Goods Research Institute Xi'an Shaanxi 710077 China Department of Applied Physics The Hong Kong Polytechnic University Hung Hom Kowloon Hong Kong 999077 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan 430070 China State Key Laboratory of Photovoltaic Science and Technology Institute of Optoelectronics Fudan University Shanghai 200433 China

Developing large-scale monolithic perovskite/silicon tandem devices based on industrial Czochralski silicon wafers will likely have to adopt double-side textured architecture, given their optical benefits and low manufacturing costs. However, the surface engineering strategies that are widely used in solution-processed perovskites to regulate the interface properties are not directly applicable to micrometric textures. Here, we devise a surface passivation strategy by dynamic spray coating (DSC) fluorinated thiophenethylammonium ligands, combining the advantages of providing conformal coverage and suppressing phase conversion on textured surfaces. From the viewpoint of molecular engineering, theoretical calculation and experimental results demonstrate that introducing trifluoromethyl group provide more effective surface passivation through strong interaction and energy alignment by forming a dipole layer. Consequently, the DSC treatment of this bifunctional molecule enables the tandem cells based on industrial silicon wafers to achieve a certified stabilized power conversion efficiency of 30.89 %. In addition, encapsulated devices display excellent operational stability by retaining over 97 % of their initial performance after 600 h continuous illumination.

关键词： perovskite/silicon tandem devices surface passivation bifunctional molecule dipole layer

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Frontispiece: Interfacially Ordered NiCoMoS Nanosheets Arrays on Hierarchical Ti3C2TxMXene for High-Energy-Density Fiber-Shaped Supercapacitors with Accelerated Pseudocapacitive Kinetics

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Angewandte Chemie International Edition 2024年第36期63卷

作者： Xiaotong Mei Dr. Chao Yang Fangyuan Chen Yuting Wang Dr. Yang Zhang Dr. Zengming Man Prof. Wangyang Lu Prof. Jianhong Xu Prof. Guan Wu National Engineering Lab for Textile Fiber Materials and Processing Technology School of Materials Science and Engineering Zhejiang Sci-Tech University Hangzhou 310018 P. R. China Zhejiang Provincial Innovation Center of Advanced Textile Technology Shaoxing 312000 P. R. China The State Key Laboratory of Chemical Engineering Department of Chemical Engineering Tsinghua University Beijing 100084 P. R. China

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MOF-derived nitrogen-doped core-shell hierarchical porous carbon confining selenium for advanced lithium-selenium batteries

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Nanoscale 2019年第14期11卷 6970-6981页

作者： Jian-Ping Song Liang Wu Wen-Da Dong Chao-Fan Li Li-Hua Chen Xin Dai Chao Li Hao Chen Wei Zou Wen-Bei Yu Zhi-Yi Hu Jing Liu Hong-En Wang Yu Li Bao-Lian Su State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road 430070 Wuhan Hubei China. chenlihua@*** yu.li@***.

The lithium-selenium (Li-Se) battery has attracted growing interest recently due to its high energy density and theoretical capacity. However, the shuttle effect and volume change during cycling severely hinder its further application. In this work, we report a metal-organic framework (MOF)-derived nitrogen-doped core-shell hierarchical porous carbon (N-CSHPC) with interconnected meso/micropores to effectively confine Se for high-performance Li-Se batteries. The micropores were located at the ZIF-8-derived core and the ZIF-67-derived shell, while mesopores appeared at the core-shell interface after the pyrolysis of the core-shell ZIF-8@ZIF-67 precursor. Such a special hierarchical porous structure effectively confined selenium and polyselenides to prevent their dissolution from the pores and also alleviated the volume change. In particular, in situ nitrogen doping, which afforded N-CSHPC, not only improved the electrical conductivity of Se but also provided strong chemical adsorption on Li2Se, as confirmed by density functional theory calculations. On the basis of dual-physical confinement and strong chemisorption, Se/N-CSHPC-II (molar ratio of Co source to Zn source of 1.0 in the core-shell ZIF-8@ZIF-67 precursor) exhibited reversible capacities of up to 555 mA h g-1 after 150 cycles at 0.2 C and 462 mA h g-1 after 200 cycles at 0.5 C and even a discharge capacity of 432 mA h g-1 after 200 cycles at 1 C. Our demonstration here suggests that the carefully designed Se/C composite can improve the reversible capacity and cycling stability of Se cathodes for Li-Se batteries.

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