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arXiv 2019年

作者： Fronzi, Marco Ghazaleh, Mutaz Abu Isayev, Olexandr Winkler, David A. Shapter, Joe Ford, Michael J. International Research Centre for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi710049 China School of Mathematical and Physical Science University of Technology Sydney UltimoNSW2007 Australia Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry UNC Eshelman School of Pharmacy University of North Carolina Chapel HillNC27599 United States Manufacturing Commonwealth Scientific and Industrial Research Organization Bag 10 Clayton South MDCVIC3169 Australia Monash Institute of Pharmaceutical Sciences Monash University 381 Royal Parade ParkvilleVIC3052 Australia Latrobe Institute for Molecular Science La Trobe University Kingsbury Drive BundooraVIC3086 Australia School of Pharmacy University of Nottingham NottinghamNG7 2RD United Kingdom Australian Institute for Bioengineering and Nanotechnology University of Queensland St Lucia BrisbaneQLD4072 Australia College of Science and Engineering Flinders University Bedford Park AdelaideSA5042 Australia

The screening of novel materials is an important topic in the field of materials science. Although traditional computational modelling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of novel materials, it still demands extensive and expensive state-of-the-art computational resources. Additionally, they can be often extremely time consuming. We describe a time and resource efficient machine learning approach to create a large dataset of structural properties of van der Waals layered structures. In particular, we focus on the interlayer energy and the elastic constant of layered materials composed of two different 2-dimensional (2D) structures, that are important for novel solid lubricant and super-lubricant materials. We show that machine learning models can recapitulate results of computationally expansive approaches (i.e. density functional theory) with high accuracy. Copyright © 2019, The Authors. All rights reserved.

关键词： Large dataset

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Rücktitelbild: Hydrogele aus amorphem Calciumcarbonat und Polyacrylsäure: bioinspirierte Materialien für “Mineral‐Kunststoffe” (Angew. Chem. 39/2016)

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Angewandte Chemie 2016年第39期128卷

作者： Shengtong Sun Li‐Bo Mao Zhouyue Lei Shu‐Hong Yu Helmut Cölfen Physikalische Chemie Universität Konstanz Universitätsstraße 10 78457 Konstanz Deutschland School of Chemical Engineering State Key Laboratory of Chemical Engineering Shanghai Key Laboratory of Multiphase Materials Chemical Engineering East China University of Science and Technology 130 Meilong Road Shanghai 200237 Volksrepublik China Division of Nanomaterials and Chemistry Hefei National Laboratory for Physical Sciences at Microscale Department of Chemistry University of Science and Technology of China Hefei Anhui 230026 Volksrepublik China State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular Science Laboratory for Advanced Materials Fudan University Shanghai 200433 Volksrepublik China

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Corrigendum to “Experimental study of liquid sodium flow and heat transfer characteristics along a hexagonal 7-rod bundle” [Appl. Therm. Eng. 149 (2019) 578–587.]

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Applied Thermal engineering 2019年 159卷

作者： Yandong Hou Liu Wang Mingjun Wang Kui Zhang Xisi Zhang Wenjun Hu Yingwei Wu Wenxi Tian Suizheng Qiu G.H. Su State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University 28 Xianning West Road Xi’an 710049 China Shaanxi Key Lab. of Advanced Nuclear Energy and Technology School of Nuclear Science and Technology Xi’an Jiaotong University 28 Xianning West Road Xi’an 710049 China China Institute of Atomic Energy P.O. Box 275-95 Beijing 102413 China

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Observation of room-temperature ferroelectricity in elemental Te nanowires

arXiv

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arXiv 2022年

作者： Zhang, Jinlei Zhang, Jiayong Qi, Yaping Gong, Shuainan Zhao, Run Yang, Hongbin Wu, Zhenping Cui, Dapeng Wang, Lin Ma, Chunlan Gao, Ju Chen, Yong P. Jiang, Yucheng Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application School of Physical Science and Technology Suzhou University of Science and Technology Suzhou215009 China Department of Engineering Science Faculty of Innovation Engineering Macau University of Science and Technology Av. Wai Long 999078 China Institute of Materials Science & Devices Suzhou University of Science and Technology Suzhou215009 China State Key Laboratory of Information Photonics and Optical Communications School of Science Beijing University of Posts and Telecommunications Beijing100876 China Department of Physics Faculty of Science National University of Singapore Singapore117551 Singapore School of Materials Science and Engineering Shanghai University Shanghai200444 China School for Optoelectronic Engineering Zaozhuang University Shandong277160 China Department of Physics and Astronomy Elmore Family School of Electrical and Computer Engineering Birck Nanotechnology Center Purdue Quantum Science and Engineering Institute Purdue University West LafayetteIN47907 United States Institute of Physics and Astronomy Villum Center for Hybrid Quantum Materials and Devices Aarhus University Aarhus-C8000 Denmark

Ferroelectrics are essential in low-dimensional memory devices for multi-bit storage and high-density integration. A polar structure is a necessary premise for ferroelectricity, mainly existing in compounds. However, it is usually rare in elemental materials, causing a lack of spontaneous electric polarization. Here, we report an unexpected room-temperature ferroelectricity in few-chain Te nanowires. Out-of-plane ferroelectric loops and domain reversal are observed by piezoresponse force microscopy. Through density functional theory, we attribute the ferroelectricity to the ion-displacement created by the interlayer interaction between lone pair electrons. Ferroelectric polarization can induce a strong field effect on the transport along the Te chain, supporting a self-gated field-effect transistor. It enables a nonvolatile memory with high in-plane mobility, zero supply voltage, multilevel resistive states, and a high on/off ratio. Our work provides new opportunities for elemental ferroelectrics with polar structures and paves a way towards applications such as low-power dissipation electronics and computing-in-memory devices. © 2022, CC BY.

关键词： Ferroelectricity

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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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Pore-Scale Modeling of Coupled CO2flow and Dissolution in 3D Porous Media for Geological Carbon Storage

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Water Resources Research 2023年第10期59卷 e2023WR035402-e2023WR035402页

作者： Yongfei Yang Jinlei Wang Jianzhong Wang Yingwen Li Hai Sun Lei Zhang Junjie Zhong Kai Zhang Jun Yao National Key Laboratory of Deep Oil and Gas China University of Petroleum (East China) Qingdao P. R. China Research Center of Multiphase Flow in Porous Media School of Petroleum Engineering China University of Petroleum (East China) Qingdao P. R. China Y. Yang

Dissolution trapping is one of the crucial trapping mechanisms for geological carbon storage in deep saline aquifers. The injected supercritical CO 2 (scCO 2 ) flow and dissolution processes are coupled and interact with each other. Therefore, we performed direct numerical simulations in three-dimensional micro-CT images of sandstones using the volume of fluid and continuous species transfer method. We investigated the coupled scCO 2 flow and dissolution processes at pore-scale under different rock structures, capillary numbers, and rock wettability conditions. The dynamic evolution of the scCO 2 /brine phase distribution and scCO 2 concentration distribution occurring during the injection period were presented and analyzed. Complicated coupling mechanisms between scCO 2 -brine two-phase flow and interphase mass transfer were also revealed. Our results showed that the scCO 2 dissolution was highly dependent on the local distribution of scCO 2 clusters. The rock with relatively high porosity and permeability would have more capacity for scCO 2 injection resulting in a faster and greater dissolution of scCO 2 in brine. The effect of capillary number on the scCO 2 dissolution process was related to the range of capillary number. The effective upscaled (macro-scale) mass transfer coefficient ( k A ) during scCO 2 dissolution was evaluated, and the power-law relationship between k A and Péclet number was obtained. Rock wettability was found to be another factor controlling the scCO 2 dissolution process by affecting the scCO 2 -brine interfacial area. Our pore-scale study provides a deep understanding of the scCO 2 dissolution trapping mechanism, which is important to enhance the prediction of sequestration risk and improve sequestration efficiency. Pore-scale modeling of coupled CO 2 -brine two-phase flow and interphase mass transfer processes in 3D real rocks Examined the dynamic evolution of CO 2 /brine phase distribution and CO 2 concentration distribution during the

关键词： geological carbon storage pore-scale modeling CO2 dissolution multiphase flow mass transfer

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Photothermal Synergistic Effect Induces Bimetallic Cooperation to Modulate Product Selectivity of CO2Reduction on Different CeO2Crystal Facets

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Angewandte Chemie 2024年第46期136卷

作者： Yuqi Ren Yitao Si Mingyue Du Changjun You Chunyang Zhang Yuan-Hao Zhu Prof. Zhenkun Sun Prof. Kai Huang Prof. Maochang Liu Prof. Lunbo Duan Prof. Naixu Li School of Chemistry and Chemical Engineering Southeast University No.2 Dongnandaxue Road Nanjing 211189 Jiangsu P.R. China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University No.28 Xianning West Road Xi'an Shaanxi 710049 P.R. China Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education School of Energy and Environment No.2 Dongnandaxue Road Nanjing 210096 Jiangsu P.R. China

Product selectivity of solar-driven CO 2 reduction and H 2 O oxidation reactions has been successfully controlled by tuning the spatial distance between Pt/Au bimetallic active sites on different crystal facets of CeO 2 catalysts. The replacement depth of Ce atoms by monatomic Pt determines the distance between bimetallic sites, while Au clusters are deposited on the surface. This space configuration creates a favourable microenvironment for the migration of active hydrogen species (*H). The *H is generated via the activation of H 2 O on monatomic Pt sites and migrate towards Au clusters with a strong capacity for CO 2 adsorption. Under concentrated solar irradiation, selectivity of the (100) facet towards CO is 100 %, and the selectivity of the (110) and (111) facets towards CH 4 is 33.5 % and 97.6 %, respectively. Notably, the CH 4 yield on the (111) facet is as high as 369.4 μmol/g/h, and the solar-to-chemical energy efficiency of 0.23 % is 33.8 times higher than that under non-concentrated solar irradiation. The impacts of high-density flux photon and thermal effects on carriers and *H migration at the microscale are comprehensively discussed. This study provides a new avenue for tuning the spatial distance between active sites to achieve optimal product selectivity.

关键词： Photothermal catalysis CO2 reduction Product selectivity Bimetallic active sites Spatial distance

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Current-Density Regulating Lithium Metal Directional Deposition for Long Cycle-Life Li Metal Batteries

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Angewandte Chemie 2021年第35期133卷

作者： Heng Mao Wei Yu Zhuanyun Cai Guixian Liu Limin Liu Rui Wen Yaqiong Su Huari Kou Kai Xi Benqiang Li Hongyang Zhao Xinyu Da Hu Wu Wei Yan Shujiang Ding Xi'an Key Laboratory of Sustainable Energy Materials Chemistry School of Chemistry Xi'an Jiaotong University & Shaanxi Quantong Joint Research Institute of New Energy Vehicles Power Xi'an Jiaotong University Xi'an 710049 China Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) State Key Laboratory of Physical Chemistry of Solid Surfaces Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China Key Laboratory of Molecular Nanostructure and Nanotechnology Beijing National Laboratory for Molecular Sciences CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 P. R. China Department of Mechanical Engineering University of Michigan-Dearborn Dearborn MI 48128 USA Department of Environmental Science and Engineering State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Uncontrolled dendrite formation in the high energy density of lithium (Li) metal batteries (LMBs) may pose serious safety risks. While numerous studies have attempted to protect separators, these proposed methods fail to effectively inhibit upward dendrite growth that punctures through the separator. Here, we introduce a novel “orientated-growth” strategy that transfers the main depositional interface to the anode/current collector interface from the anode/separator interface. We placed a layer of cellulose/graphene carbon composite aerogel (CCA) between the current collector and the anode (LCL-bottom). This layer works as a charge organizer that induces a high current density and encourages Li to deposit at the anode/current collector interface. Both in situ and ex situ images of the electrode demonstrate that the anode part of the cell has been flipped; with the newly deposited particles facing the current collector and the smooth surface facing the separator. The electrode in half and full cells showed outstanding cyclic stability and rate capability, with the LCL-bottom/LFP full cell capable of maintaining 94 % of its initial capacity after 1000 cycles.

关键词： anode/separator interface depositional interface transfer lithium metal battery long cycles

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Inside Front Cover: One‐Pot Synthesis and Hierarchical Assembly of Hollow Cu2O Microspheres with Nanocrystals‐Composed Porous Multishell and Their Gas‐Sensing Properties (Adv. Funct. Mater. 15/2007)

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Advanced Functional Materials 2007年第15期17卷

作者： H. Zhang Q. Zhu Y. Zhang Y. Wang L. Zhao B. Yu Multiphase Reaction Laboratory Institute of Process Engineering Chinese Academy of Sciences P.O. Box 353 Beijing 100080 (P.R. China) State Key Laboratory of Transducer Technology Institute of Electronics Chinese Academy of Sciences Beijing 100080 (P.R. China)

On p. 2766, Qinshan Zhu and co‐workers report on multishell hollow Cu 2 O microspheres that are synthesized by a facile and one‐pot solvothermal route. A two‐step organization process, in which hollow microspheres of Cu 2 (OH) 3 NO 3 are formed first followed by reduction to Cu 2 O by glutamic acid, leads to the special multishell and hollow microstructures. Interestingly, a Cu 2 O gas sensor fabricated with the multishell microspheres shows a much higher sensitivity to ethanol than solid Cu 2 O microspheres. Hierarchical assembly of hollow microstructures is of great scientific and practical value and remains a great challenge. This paper presents a facile and one‐pot synthesis of Cu 2 O microspheres with multilayered and porous shells, which were organized by nanocrystals. The time‐dependent experiments revealed a two‐step organization process, in which hollow microspheres of Cu 2 (OH) 3 NO 3 were formed first due to the Ostwald ripening and then reduced by glutamic acid, the resultant Cu 2 O nanocrystals were deposited on the hollow intermediate microspheres and organized into finally multishell structures. The special microstructures actually recorded the evolution process of materials morphologies and microstructures in space and time scales, implying an intermediate‐templating route, which is important for understanding and fabricating complex architectures. The Cu 2 O microspheres obtained were used to fabricate a gas sensor, which showed much higher sensitivity than solid Cu 2 O microspheres.

关键词： Hollow materials Microspheres Nanocrystals Sensors, gas

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Sodium-Ion Batteries: Carbon-Based Alloy-Type Composite Anode Materials toward Sodium-Ion Batteries (Small 22/2019)

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Small 2019年第22期15卷

作者： Guorui Yang P. Robert Ilango Silan Wang Muhammad Salman Nasir Linlin Li Dongxiao Ji Yuxiang Hu Seeram Ramakrishna Wei Yan Shengjie Peng Department of Chemistry School of Science Xi'an Jiaotong University Xi'an 710049 P. R. China Department of Environmental Science & Engineering State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Department of Mechanical Engineering National University of Singapore Singapore 117574 Singapore Jiangsu Key Laboratory of Electrochemical Energy Storage Technologies College of Materials Science and Technology Nanjing University of Aeronautics and Astronautics Nanjing 210016 China Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) Nankai University Tianjin 300071 China Nanomaterials Centre School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnology The University of Queensland QLD 4072 Australia

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