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Deciphering Ligand Controlled Structural Evolution of Prussian Blue Analogues and Their Electrochemical Activation during Alkaline Water Oxidation

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Angewandte Chemie 2022年第49期134卷

作者： Baghendra Singh Pandian Mannu Yu-Cheng Huang Ravi Prakash Shaohua Shen Chung-Li Dong Arindam Indra Department of Chemistry IIT(BHU) Varanasi UP-221005 India Department of Physics Tamkang University New Taipei City Taiwan School of Material Science and Technology IIT(BHU) Varanasi UP-221005 India International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi An Shi Xi'an 710049 China

Herein, we have demonstrated the control over the structure of precatalysts to tune the properties of the active catalysts and their water oxidation activity. The reaction of K 3 [Fe(CN) 6 ] and Na 2 [Fe(CN) 5 (NO)] with Co(OH) 2 @CC produced precatalysts PC-1 and PC-2, respectively, with distinct structural and electronic features. The replacement of the −CN group with strong π-acceptor −NO modulates the electronic and atomic structure of PC-2. As a result, a facile electrochemical transformation of PC-2 into active catalyst Fe−Co(OH) 2 -Co(O)OH (AC-2) has been attained only in 15 CV cycles while 600 CV cycles are required for the electrochemical activation of PC-1 into AC-1. The X-ray absorption studies reveal the contraction of the Co−O and Fe−O bond in AC-2 because of the presence of a higher amount of Co 3+ and Fe 3+ than in AC-1. The high valent Co 3+ and Fe 3+ modulates the electronic properties of AC-2 and assists in the O−O bond formation, leading to the improved water oxidation activity.

关键词： Electrochemical Reconstruction Oxygen Evolution Reaction Prussian Blue Analogue Ultrathin Nanosheets XAS Studies

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Fully resolved simulations of a stationary finite-sized particle in wall turbulence over a rough bed

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Physical Review Fluids 2019年第9期4卷 094302-094302页

作者： Xing Li S. Balachandar Hyungoo Lee Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Mechanical & Aerospace Engineering University of Florida Gainesville Florida 32608 USA Power Reactor Development Division Korea Atomic Energy Research Institute Daedeok-daero 989 Yuseong-gu Daejeon 305–353 Republic of Korea

Understanding the force on a finite-sized particle immersed in a turbulent boundary layer close to a rough wall is of fundamental importance in predicting particle motion in a variety of industrial and environmental applications. Here we perform fully resolved direct numerical simulations with an immersed boundary method to investigate the forces on a stationary finite-sized particle in wall turbulence over a rough bed. Results show that for the particle sitting on the rough bed, lift is the main contributor to wall-normal force and can be well predicted with proper application of existing force models. The higher lift force is mainly due to the sweep events which temporarily increase the relative velocity as well as local shear magnitude. In contrast, for a particle located slightly away from the rough bed, the wall-normal force is mainly due to the wall-normal component of drag, so ejections and outward interactions are responsible for the increase in the wall-normal force. The standard drag law with near-wall correction can reasonably predict this wall-normal force on the particle, except for the large fluctuations due to self-induced vortex shedding.

关键词： Fluid-particle interactions Sediment transport

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ABACUS: An Electronic Structure Analysis Package for the AI Era

arXiv

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arXiv 2025年

作者： Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan AI for Science Institute Beijing100080 China HEDPS CAPT School of Physics College of Engineering Peking University Beijing100871 China College of Engineering Peking University Beijing100871 China Institute of Artificial Intelligence Hefei Comprehensive National Science Center Hefei230026 China Key Laboratory of Quantum Information University of Science and Technology of China Hefei230026 China Supercomputing Center University of Science and Technology of China Anhui Hefei230026 China Institute of Physics Chinese Academy of Sciences Beijing100190 China School of Materials Science and Engineering Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China College of Chemistry and Molecular Engineering Peking University Beijing100871 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow Xi’an Jiaotong University Shaanxi Xi’an710049 China Suzhou Academy of Xi’an Jiaotong University Jiangsu Suzhou215123 China Center for Structural Materials Department of Mechanical Engineering The University of Hong Kong Hong Kong The University of Hong Kong Shenzhen China State Key Laboratory of Low Dimensional Quantum Physics Department of Physics Tsinghua University Beijing100084 China Frontier Science Center for Quantum Information Beijing China Saitama Wako351-0198 Japan Institute for Advanced Study Tsinghua University Beijing100084 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China Department of Physics University of Science and

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, etc. Copyright © 2025, The Authors. All rights reserved.

关键词： Stochastic systems

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Adsorption and Diffusion of Gas Molecules on Graphite Surface

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Kung Cheng Je Wu Li Hsueh Pao/Journal of engineering Thermophysics 2018年第1期39卷 110-113页

作者： Sun, Cheng-Zhen Bai, Bo-Feng State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

The adsorption and diffusion characteristics of gas molecules on graphite surface are investigated by molecular dynamics simulations. The results show that the adsorption intensity of gas molecules on graphite surface is related to the atomic interactions between gas molecules and carbon atoms in graphite;different gas molecules present distinct adsorption intensities on graphite surface. The adsorption characteristics can be described by the Langmuir isothermal adsorption model, where the molecular number density in the adsorption layer increases with increasing gas pressure. From the decreasing diffusion coefficients with increasing gas pressure and the normal probability distribution of molecular moving distance in a certain time period, it is concluded that the gas diffusion on graphite surface is mainly controlled by the molecular collisions and approaches the bulk diffusion phenomenon. Accordingly, the molecular number density in the adsorption layer has a great effect on the surface diffusion coefficients, resulting in the obviously lower diffusion coefficients of CO2 and H2S molecules with stronger adsorption intensities than those of CH4 and N2 molecules with weaker adsorption intensities. © 2018, Science Press. All right reserved.

关键词： Adsorption

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Life cycle assessment of a 1000 MW supercritical pulverized coal power plant under partial loads 31

Life cycle assessment of a 1000 MW supercritical pulverized ...

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31st International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems, ECOS 2018

作者： Han, Xiaoqu Chen, Nana Karellas, Sotirios Liu, Ming Liu, Jiping Yan, Junjie Kakaras, Emmanuel State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an China Laboratory of Steam Boilers and Thermal Plants National Technical University of Athens Athens Greece

ISBN: (纸本)9789729959646

With increasing share of renewable energy sources, pulverized coal (PC) power plants have to participate in peak load regulations frequently and operate in partial loads regularly. The energy efficiency and eco-efficiency are both affected significantly in this manner. Therefore, an overall concept for the estimation of environmental impacts from PC plants under nominal and partial loads should be established in life cycle assessment (LCA) methodology. In the present work, a 1000 MW supercritical coal-fired unit, which is the main force for power supply in China, was modeled using commercial simulation tools (GSE and SimaPro). The aim is to investigate the environmental impacts under different working conditions from the perspective of LCA. Moreover, a partial load feedwater heating system with ejector in a coal-fired power unit was proposed and investigated. Model validation and LCA analysis under nominal load show that GWP and PCOP are the main environmental impacts of PC plants. But AP and EP are also serious concerns. Under partial loads, the AP and EP increase significantly, resulted from the reduction in NOx removal efficiency. It is thereby concluded that the mechanisms of formation, migration, and removal of different kinds of pollutant emissions influence the LCA results significantly. Therefore, operation optimization was carried out based on the guidelines of the LCA framework, to reduce the environmental impacts of PC power plants under partial loads. It is indicated that through the integration of an ejector, the NOx removal efficiency at extremely low load (30%) can be maintained at a high level. The environment impact potentials can thus be reduced effectively. © 2018 University of Minho. All rights reserved.

关键词： Emission control

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Decrypting the Controlled Product Selectivity over Ag−Cu Bimetallic Surface Alloys for Electrochemical CO2Reduction

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Angewandte Chemie 2023年第19期135卷

作者： Daixing Wei Yiqing Wang Prof. Chung-Li Dong Zhengqi Zhang Xinyu Wang Dr. Yu-Cheng Huang Yuchuan Shi Xiaoli Zhao Jialin Wang Prof. Ran Long Prof. Yujie Xiong Prof. Fan Dong Prof. Mingtao Li Prof. Shaohua Shen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Department of Physics Tamkang University New Taipei City 25137 Taiwan Hefei National Laboratory for Physical Sciences at the Microscale Frontiers Science Center for Planetary Exploration and Emerging Technologies School of Chemistry and Materials Science and National Synchrotron Radiation Laboratory University of Science and Technology of China Hefei 230026 China Research Center for Environmental and Energy Catalysis Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China Chengdu 611731 China

Electrochemical CO 2 reduction reaction (ECO 2 RR) with controlled product selectivity is realized on Ag−Cu bimetallic surface alloys, with high selectivity towards C2 hydrocarbons/alcohols (≈60 % faradaic efficiency, FE), C1 hydrocarbons/alcohols (≈41 % FE) and CO (≈74 % FE) achieved by tuning surface compositions and applied potentials. In situ spectral investigations and theoretical calculations reveal that surface-composition-dependent d-band center could tune *CO binding strengths, regulating the *CO subsequent reaction pathways and then the product selectivity. Further adjusting the applied potentials will alter the energy of participated electrons, which leads to controlled ECO 2 RR selectivity towards desired products. A predominant region map, with an indicator proposed to evaluate the thermodynamic predominance of the *CO subsequent reactions, is then provided as a reliable theoretical guidance for the controllable ECO 2 RR product selectivity over bimetallic alloys.

关键词： Alloys CO2 Reduction Controlled Product Selectivity Electrochemistry

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Atomically Dispersed Janus Nickel Sites on Red Phosphorus for Photocatalytic Overall Water Splitting

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Angewandte Chemie 2022年第29期134卷

作者： Menglong Wang Shuai Xu Prof. Zhaohui Zhou Prof. Chung-Li Dong Dr. Xu Guo Jeng-Lung Chen Dr. Yu-Cheng Huang Prof. Shaohua Shen Prof. Yubin Chen Prof. Liejin Guo Prof. Clemens Burda International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi 710049 China Chemical Engineering and Technology School of Water and Environment Key Laboratory of Subsurface Hydrology and Ecological Effects in Arid Region Ministry of Education Chang'an University Xi'an 710064 China Department of Physics Tamkang University New Taipei City 25137 Taiwan National Synchrotron Radiation Research Center Hsinchu 30076 Taiwan Department of Chemistry Case Western Reserve University Cleveland OH 44106 USA

Single-atom nickel catalysts hold great promise for photocatalytic water splitting due to their plentiful active sites and cost-effectiveness. Herein, we adopt a reactive-group guided strategy to prepare atomically dispersed nickel catalysts on red phosphorus. The hydrothermal treatment of red phosphorus leads to the formation of P−H and P−OH groups, which behave as the reactive functionalities to generate the dual structure of single-atom P−Ni and P−O−Ni catalytic sites. The produced single-atom sites provide two different functions: P−Ni for water reduction and P−O−Ni for water oxidation. Benefitting from this specific Janus structure, Ni-red phosphorus shows an elevated hydrogen evolution rate compared to Ni nanoparticle-modified red phosphorus under visible-light irradiation. The hydrogen evolution rate was additionally enhanced with increased reaction temperature, reaching 91.51 μmol h −1 at 70 °C, corresponding to an apparent quantum efficiency of 8.9 % at 420 nm excitation wavelength.

关键词： Nickel Photocatalysis Red Phosphorus Single-Atom Catalysts Water Splitting

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Carbon-Confined Indium Oxides for Efficient Carbon Dioxide Reduction in a Solid-state Electrolyte flow Cell

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Angewandte Chemie 2022年第21期134卷

作者： Zhitong Wang Yansong Zhou Dongyu Liu Ruijuan Qi Chenfeng Xia Prof. Mingtao Li Prof. Bo You Prof. Bao Yu Xia School of Chemistry and Chemical Engineering Key Laboratory of Material Chemistry for Energy Conversion and Storage Ministry of Education) Hubei Key Laboratory of Material Chemistry and Service Failure Hubei Engineering Research Center for Biomaterials and Medical Protective Materials Wuhan National Laboratory for Optoelectronics Huazhong University of Science and Technology (HUST) 1037 Luoyu Rd Wuhan 430074 China International Research Center for Renewable Energy (IRCRE) State Key Laboratory of Multiphase Flow in Power Engineering (MFPE) Xi'an Jiaotong University (XJTU) 28 Xianning West Road Xi'an 710049 China HSE University 101000 Moscow Russia Key Laboratory of Polar Materials and Devices (MOE) Department of Electronics School of Physics and Electronic Science East China Normal University Shanghai 200241 China

Developing robust electrocatalysts and advanced devices is important for electrochemical carbon dioxide (CO 2 ) reduction toward the generation of valuable chemicals. We present herein a carbon-confined indium oxide electrocatalyst for stable and efficient CO 2 reduction. The reductive corrosion of oxidative indium to the metallic state during electrolysis could be prevented by carbon protection, and the applied carbon layer also optimizes the reaction intermediate adsorption, which enables both high selectivity and activity for CO 2 reduction. In a liquid-phase flow cell, the formate selectivity exceeds 90 % in a wide potential window from −0.8 V to −1.3 V vs. RHE. The continuous production of ca. 0.12 M pure formic acid solution is further demonstrated at a current density of 30 mA cm −2 in a solid-state electrolyte mediated reactor. This work provides significant concepts in the parallel development of electrocatalysts and devices for carbon-neutral technologies.

关键词： Carbon Dioxide Reduction Corrosion-Resistant Electrocatalyst Indium Oxide Solid-state Electrolyte

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A simple green approach to synthesis of sub-100 nm carbon spheres as template for TiO_2 hollow nanospheres with enhanced photocatalytic activities

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Science China Materials 2018年第6期61卷 869-877页

作者： Yubo Tan1 Maochang Liu1 Daixing Wei1 Heming Tang2 Xinjian Feng2 Shaohua Shen1 International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University College of Chemistry Chemical Engineering and Materials Science Soochow University

Carbon spheres（CSs） have attracted great attention given their wide applications in bio-diagnostics, photonic band-gap crystals and drug delivery, etc. The morphology and size of CSs greatly affect their performances and applications. Herein, we report a green and catalyst-free hydrothermal carbonization（HTC） method to synthesize CSs with glucose as carbon precursor. The diameter of CSs can be tuned within a wide range from 450 to 40 nm by controlling the glucose concentration, reaction time and *** the obtained CSs as template, hollow TiO2 nanospheres（HTNSs） with controllable diameters are prepared via a sol-gel method. As photocatalysts for hydrogen generation, the photoactivity of the HTNSs shows strong dependence upon size,and is much higher than that of solid TiO2. With particle size decreasing, the photoactivity of the obtained HTNSs gradually increases. Without any co-catalyst, the highest photocatalytic hydrogen generation activity is obtained with HTNSs of 40 nm in diameter, which exceeds that of solid TiO2 and commercial P25 by 64 times and 3 times, respectively.

关键词： carbon nanospheres hydrothermal carbonization hollow titanium dioxide nanospheres photocatalytic hydrogen production

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Preparation and Properties of Rice Hull Ash as the catalysis supporter in the fluidized-bed reactor

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IOP Conference Series: Earth and Environmental Science 2021年第1期766卷

作者： Zhaohui Teng Shan Huang Heng Xu Na Li Qulan Zhou College of energy Chengdu University of Tecnoogy Chengdu 610059 China National Key Laboratory of Nuclear Reactor System Design Technology Nuclear Power Institute of China Chengdu 610200 China shenzhen ILNG energy technology CO. LTD Shenzhen 518061 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

This research focuses on the preparation and properties of rice hull ash(RHA). We prepared RHA from combustion of rice husk in the fluidized-bed reactor. The temperature field of the furnace was steady and bellow 850°C to keep SiO2 amorphous. XRD, BET and SEM were applied in the characterization tests to investigate the effect of flow rate(u), the higher primary-secondary wind ratio(i) and relative height of bed material. The optimal combustion condition for preparing RHA was discussed. RHA obtained from rice hull contains abundant amorphous SiO2 (>90%) and the characterization results of RHA show its potential to be a good catalyst supporter.

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