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Catalyst-Free Photochemical Activation of Peroxymonosulfate in Xanthene-Rich Systems for Fenton-Like Synergistic Decontamination: Efficacy of Proton Transfer Process

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Angewandte Chemie 2023年第20期135卷

作者： Dr. Fanzhi Qin Prof. Eydhah Almatrafi Prof. Chen Zhang Prof. Danlian Huang Prof. Lin Tang Prof. Abing Duan Dr. Deyu Qin Dr. Hanzhuo Luo Prof. Chengyun Zhou Prof. Guangming Zeng College of Environmental Science and Engineering and Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University Changsha 410082 P.R. China Centre of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia

Catalyst-free visible light assisted Fenton-like catalysis offers opportunities to achieve the sustainable water decontamination, but the synergistic decontamination mechanisms are still unclear, especially the effect of proton transfer process (PTP). The conversion of peroxymonosulfate (PMS) in photosensitive dye-enriched system was detailed. The photo-electron transfer between excited dye and PMS triggered the efficient activation of PMS and enhanced the production of reactive species. Photochemistry behavior analysis and DFT calculations revealed that PTP was the crucial factor to determine the decontamination performance, leading to the transformation of dye molecules. The excitation process inducing activation of whole system was composed of low energy excitations, and the electrons and holes were almost contributed by LUMO and HOMO. This work provided new ideas for the design of catalyst-free sustainable system for efficient decontamination.

关键词： Advanced Oxidation Catalyst-Free Environmental Chemistry Photochemistry Proton Transfer Process

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General-purpose machine-learned potential for 16 elemental metals and their alloys

arXiv

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arXiv 2023年

作者： Song, Keke Zhao, Rui Liu, Jiahui Wang, Yanzhou Lindgren, Eric Wang, Yong Chen, Shunda Xu, Ke Liang, Ting Ying, Penghua Xu, Nan Zhao, Zhiqiang Shi, Jiuyang Wang, Junjie Lyu, Shuang Zeng, Zezhu Liang, Shirong Dong, Haikuan Sun, Ligang Chen, Yue Zhang, Zhuhua Guo, Wanlin Qian, Ping Sun, Jian Erhart, Paul Ala-Nissila, Tapio Su, Yanjing Fan, Zheyong Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Beijing100083 China School of Materials Science and Engineering Hunan University Changsha410082 China MSP group QTF Centre of Excellence Department of Applied Physics Aalto University P.O. Box 15600 Aalto EspooFI-00076 Finland Chalmers University of Technology Department of Physics Gothenburg41926 Sweden National Laboratory of Solid State Microstructures School of Physics Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing210093 China Department of Civil and Environmental Engineering George Washington University WashingtonDC20052 United States Department of Electronic Engineering and Materials Science and Technology Research Center The Chinese University of Hong Kong N.T. Shatin999077 Hong Kong Department of Physical Chemistry School of Chemistry Tel Aviv University Tel Aviv6997801 Israel Institute of Zhejiang University-Quzhou Quzhou324000 China College of Chemical and Biological Engineering Zhejiang University Hangzhou310027 China State Key Laboratory of Mechanics and Control of Mechanical Structures Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education Institute for Frontier Science Nanjing University of Aeronautics and Astronautics Nanjing210016 China Department of Mechanical Engineering The University of Hong Kong Pokfulam Road Hong Kong School of Science Harbin Institute of Technology Shenzhen518055 China College of Physical Science and Technology Bohai University Jinzhou121013 China Interdisciplinary Centre for Mathematical Modelling Department of Mathematical Sciences Loughborough University Leicestershire LoughboroughLE11 3TU United Kingdom

Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicability. Here, we present a feasible approach for constructing a unified general-purpose MLP for numerous elements, demonstrated through a model (UNEP-v1) for 16 elemental metals and their alloys. To achieve a complete representation of the chemical space, we show, via principal component analysis and diverse test datasets, that employing one-component and two-component systems suffices. Our unified UNEP-v1 model exhibits superior performance across various physical properties compared to a widely used embedded-atom method potential, while maintaining remarkable efficiency. We demonstrate our approach's effectiveness through reproducing experimentally observed chemical order and stable phases, and large-scale simulations of plasticity and primary radiation damage in MoTaVW alloys. This work represents a significant leap towards a unified general-purpose MLP encompassing the periodic table, with profound implications for materials science. Copyright © 2023, The Authors. All rights reserved.

关键词： Radiation damage

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A critical review of biochar-based materials for the remediation of heavy metal contaminated environment: Applications and practical evaluations

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The Science of the total environment 2022年第PT 1期806卷 150531页

作者： Mengsi Liu Eydhah Almatrafi Yi Zhang Piao Xu Biao Song Chengyun Zhou Guangming Zeng Yuan Zhu College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control Ministry of Education Hunan University Changsha Hunan 410082 PR China Center of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia. College of Environmental Science and Engineering Key Laboratory of Environmental Biology and Pollution Control Ministry of Education Hunan University Changsha Hunan 410082 PR China. Center of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia. Electronic address: zgming@***. Center of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia. Electronic address: zhuyuan0314@***.

The contamination of heavy metals (HMs) in the environment has aroused a global concern. The valid remediation of HM contaminated environment is a highly significant issue. As alternative to carbon materials, biochar has been vastly documented for the remediation of HM contaminated environment. However, there are some possible imperfections to meet the actual remediation tasks as the finite properties of raw biochar, and the remediation process is complex and unexpectedly. This review focuses on the progress made on environmental HM remediation by biochar-based materials within the past six years. The property analysis and key modifications of biochar are summarized inspired by their applicability or necessity for HM decontamination, and the environmental remediation as well as the implicated mechanisms are thoroughly elaborated from multiple pivotal sides. The evaluations of practical application associated with biochar amendment are also presented. Finally, some pertinent improvements and research directions are proposed. To our knowledge, this article is the first time to make a systematic summary on the reliability and practicability of biochar-based materials for environmental HM remediation, and critically pointed out the existing issues to facilitate the judicious design of biochar-based materials and understanding the research trends. It is also aims to provide reference for subsequent research and propel the practical applications.

关键词： Biochar Heavy metals Practical application evaluations Property improvement Remediation mechanisms

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Wide-angle giant photonic spin Hall effect

arXiv

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arXiv 2022年

作者： Chen, Zhihao Chen, Yu Wu, Yaodong Zhou, Xinxing Sun, Handong Low, Tony Chen, Hongsheng Lin, Xiao Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control Ministry of Education Synergetic Innovation Center for Quantum Effects and Applications School of Physics and Electronics Hunan Normal University Changsha410081 China International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology Engineering Technology Research Center for 2D Material Information Function Devices and Systems of Guangdong Province Institute of Microscale Optoelectronics Shenzhen University Shenzhen518060 China Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University 637371 Singapore School of Physical and Mathematical Sciences Nanyang Technological University 637371 Singapore Department of Electrical and Computer Engineering University of Minnesota MinneapolisMN55455 United States Interdisciplinary Center for Quantum Information State Key Laboratory of Modern Optical Instrumentation ZJU-Hangzhou Global Scientific and Technological Innovation Center College of Information Science and Electronic Engineering Zhejiang University Hangzhou310027 China International Joint Innovation Center ZJU-UIUC Institute The Electromagnetics Academy at Zhejiang University Zhejiang University Haining314400 China

Photonic spin Hall effect is a manifestation of spin-orbit interaction of light and can be measured by a transverse shift δ of photons with opposite spins. The precise measurement of transverse shifts can enable many spin-related applications, such as precise metrology and optical sensing. However, this transverse shift is generally small (i.e. δ/λ -1, λ is the wavelength), which impedes its precise measurement. To-date proposals to generate giant spin Hall effect (namely with δ/λ > 102) have severe limitations, particularly its occurrence only over a narrow angular cone (with a width of ∆0 70◦ by exploiting the interface between free space and uniaxial epsilon-near-zero media. The underlying mechanism is ascribed to the almost-perfect polarization splitting between s and p polarized waves at the designed interface. Remarkably, this almost-perfect polarization splitting does not resort to the interference effect and is insensitive to the incident angle, which then gives rise to the wide-angle giant photonic spin Hall effect. Copyright © 2022, The Authors. All rights reserved.

关键词： Polarization

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Vulnerability Analysis of Cyber-physical System Based on Improved Structural Entropy

Vulnerability Analysis of Cyber-physical System Based on Imp...

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IEEE Conference on energy Internet and energy System Integration (EI2)

作者： Long Li Zhenwen Li Ying Liu Zhenfeng Xiao Ye Cai Fang Liu Dispatch Control Center State Grid Corporation Hunan Electric Power Company Changsha China School of Electrical and Information Engineering Changsha University of Science and Technology Changsha China Hunan Key Laboratory of Energy Internet Supply-demand and Operation Hunan Electric Power Company Limited Economic & Technical Research Institute Changsha China

ISBN: (数字)9781728196060

ISBN: (纸本)9781728196077

With the continuous integration of the power grid and the information network, the vulnerability analysis of cyber-physical system considering the interaction between networks become more important. Based on the complex network theory, a topology model of power cyber-physical network is established, and improved structural entropy is proposed, which considering node differences, edge differences, and node dependency differences. Taking the hunan Electric Power Cyber-Physical System as an example, the simulation results show that the improved structural entropy can identify important nodes in the power grid. the dependent network is more vulnerable than a single network, nodes with high-degree and high-betweenness play a key role in maintaining the operation of the system, and the robustness of system will also be reduced when a few nodes with low-degree and low-betweenness fail.

关键词： Simulation System integration Cyber-physical systems Entropy Power grids Robustness Topology

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Novel synthesis strategy for Z-scheme BiOCl/UiO-66 photocatalyst: Enhanced surface area and improved Cr(VI) removal efficiency

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Chemical engineering Journal 2023年 457卷

作者： Xiaopei Li Eydhah Almatrafi Han Wang Xuran Liu Yang Yang Chengyun Zhou Xiang Tang Xiaoya Ren Linmiao Yin Guangming Zeng Dongbo Wang College of Environmental Science and Engineering and Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University Changsha 410082 PR China Center of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia Department of Chemical and Materials Engineering University of Alberta Edmonton Alberta T6G 1H9 Canada

MOF-based photocatalysts with a large specific surface area have been proven to be a potential candidate for removing heavy metal contaminants from the water environment. Herein, we present a much more available Z-scheme BiOCl/UiO-66 composite photocatalyst via a one-step hydrothermal method for efficiently removing Cr(VI) from wastewater. More importantly, when adding bismuth nitrate in the synthesis procedure, BiOCl was in situ generated on the surface of UiO-66 without an additional chlorine source. Experimental results showed that this novel photocatalyst could effectively remove Cr(VI) without adjusting the pH value and adding hole or hydroxyl radical scavengers, which is meant for practical application. Besides, the BET surface area of one-step synthesized BiOCl/UiO-66 composite was considerably extended to 1530.82 m 2 /g, which is larger than that of two-step synthesized BiOCl/UiO-66 composite and bare UiO-66. Characterization results verified that this one-step synthesized composite's outstanding Cr(VI) photo-removal efficiency was ascribed to increased active sites and improved charge separation and transfer efficiency. This study will likely to provide an effective way to simplify the synthesis procedure of bismuth materials/MOF composites with excellent applications.

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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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Confinement of ZIF-derived copper-cobalt-zinc oxides in carbon framework for degradation of organic pollutants

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Journal of Hazardous Materials 2022年 440卷

作者： Yangzhuo He Ziwei Wang Han Wang Eydhah Almatrafi Hong Qin Danlian Huang Yuan Zhu Chengyun Zhou Quyang Tian Piao Xu Guangming Zeng College of Environmental Science and Engineering and Key Laboratory of Environmental Biology and Pollution Control (Ministry of Education) Hunan University Changsha 410082 PR China Center of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia

Developing efficient heterogeneous catalysts for peroxymonosulfate (PMS) activation is extraordinarily desirable in water purification . In this work, a well-defined core-shell copper-cobalt-zinc oxides consisting of Cu 0.92 Co 2.08 O 4 and ZnCo 2 O 4 wrapped by carbon (CuCoZnO/C) was fabricated by a simple one-step calcination using metal-organic frameworks (MOFs) as templates. The as-obtained catalysts were fully characterized and utilized to activate PMS for phenol degradation, and almost 100% degradation efficiency could be achieved within 10 min. The distinct hollow structure allowed the high instantaneous concentration of organic pollutant in a microenvironment, thus providing a driving force to improve the reaction rate. Owing to the mesoporous and adsorptive carbon as well as active Cu 0.92 Co 2.08 O 4 shell, most SO 4 •− radical was confined to catalyst surface immediately once produced rather than release into the bulk solution, making the enriched reactant molecules contact active sites more easily. Further investigation found that both surface-bound SO 4 •− and 1 O 2 were dominantly participated in the catalytic process, achieving an ultrafast pollutant degradation . This work offered a new design for multiple complex oxides from MOFs and extended the development of Co-based heterogenous catalyst in PMS activation for the environmental remediation.

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Cobalt Single Atoms Anchored on Oxygen-Doped Tubular Carbon Nitride for Efficient Peroxymonosulfate Activation: Simultaneous Coordination Structure and Morphology Modulation

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Angewandte Chemie 2022年第29期134卷

作者： Dr. Ziwei Wang Prof. Eydhah Almatrafi Dr. Han Wang Dr. Hong Qin Dr. Wenjun Wang Dr. Li Du Dr. Sha Chen Prof. Guangming Zeng Prof. Piao Xu College of Environmental Science and Engineering Hunan University and Key Laboratory of Environmental Biology and Pollution Control Ministry of Education) Hunan University Changsha 410082 P. R. China Centre of Research Excellence in Renewable Energy and Power Systems Center of Excellence in Desalination Technology Department of Mechanical Engineering Faculty of Engineering-Rabigh King Abdulaziz University Jeddah 21589 Saudi Arabia

Simultaneous regulation of the coordination environment of single-atom catalysts (SACs) and engineering architectures with efficient exposed active sites are efficient strategies for boosting peroxymonosulfate (PMS) activation. We isolated cobalt atoms with dual nitrogen and oxygen coordination (Co−N 3 O 1 ) on oxygen-doped tubular carbon nitride (TCN) by pyrolyzing a hydrogen-bonded cyanuric acid melamine–cobalt acetate precursor. The theoretically constructed Co−N 3 O 1 moiety on TCN exhibited an impressive mass activity of 7.61×10 5 min −1 mol −1 with high 1 O 2 selectivity. Theoretical calculations revealed that the cobalt single atoms occupied a dual nitrogen and oxygen coordination environment, and that PMS adsorption was promoted and energy barriers reduced for the key *O intermediate that produced 1 O 2 . The catalysts were attached to a widely used poly(vinylidene fluoride) microfiltration membrane to deliver an antibiotic wastewater treatment system with 97.5 % ciprofloxacin rejection over 10 hours, thereby revealing the suitability of the membrane for industrial applications.

关键词： Carbon Nitride Coordination Environment Peroxymonosulfate Activation Single-Atom Catalysts Wastewater Treatment

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A Simple Voltage Trigger Circuit for Vibration energy Harvester

A Simple Voltage Trigger Circuit for Vibration Energy Harves...

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第二届振动与能量收集应用国际学术会议

作者： Zhao Xingqiang Li Feng Yu Hanfei Cai Jun Ding Yu Jiangsu Engineering Research Center on Meteorological Energy Using and Control school of automation Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology Nanjing

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