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Cover Feature: Hollow Carbon Sphere-Modified Graphitic Carbon Nitride for Efficient Photocatalytic H2Production (Chem. Eur. J. 68/2021)

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Chemistry – A European Journal 2021年第68期27卷

作者： Dr. Jinghua Li Dr. Lunqiao Xiong Dr. Bing Luo Prof. Dengwei Jing Dr. Jiamei Cao Prof. Junwang Tang International Research Center for Renewable Energy & State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi 710049 P. R. China Department of Chemical Engineering University College London London WC1E 7JE UK School of Chemical Engineering and Technology Xi'an Jiaotong University Xi'an Shaanxi 710049 P. R. China

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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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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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Cover Image, Volume 4, Number 1, January 2022

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Carbon Energy 2022年第1期4卷

作者： Chengyong Shu Qiang Tan Chengwei Deng Wei Du Zhuofan Gan Yan Liu Chao Fan Hui Jin Wei Tang Xiao-dong Yang Xiaohua Yang Yuping Wu School of Chemical Engineering and Technology Xi'an Jiaotong University Xi'an China State Key Laboratory for Mechanical Behavior of Materials School of Material Science and Engineering Xi'an Jiaotong University Xi'an China State Key Laboratory of Space Power-Sources Technology Shanghai Institute of Space Power Sources Shanghai China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China Xiao-dong Yang College of Materials Science and Engineering Huaqiao University 361021 Xiamen China. Xiaohua Yang Institute of Quantum and Sustainable Technology (IQST) School of Chemistry and Chemical Engineering Jiangsu University 212013 Zhenjiang China. Yuping Wu State Key Laboratory of Materials-Oriented Chemical Engineering School of Energy Science and Engineering and Institute of Advanced Materials Nanjing Tech University 211800 Nanjing China. College of Materials Science and Engineering Huaqiao University Xiamen China Institute of Quantum and Sustainable Technology (IQST) School of Chemistry and Chemical Engineering Jiangsu University Zhenjiang China State Key Laboratory of Materials-Oriented Chemical Engineering School of Energy Science and Engineering and Institute of Advanced Materials Nanjing Tech University Nanjing China

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Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery

arXiv

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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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Insights into Charge Transfer at an Atomically Precise Nanocluster/Semiconductor Interface

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Angewandte Chemie 2020年第20期132卷

作者： Yu Wang Xiao‐He Liu Qiankun Wang Martin Quick Sergey A. Kovalenko Qing‐Yun Chen Norbert Koch Nicola Pinna Institut für Chemie and IRIS Adlershof Humboldt-Universität zu Berlin Brook-Taylor-Strasse 2 12489 Berlin Germany International Research Center for Renewable Energy (IRCRE) and State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an 710049 P. R. China Institut für Physik and IRIS Adlershof Humboldt-Universität zu Berlin Brook-Taylor-Strasse 6 12489 Berlin Germany

The deposition of an atomically precise nanocluster, for example, Ag 44 (SR) 30 , onto a large‐band‐gap semiconductor such as TiO 2 allows a clear interface to be obtained to study charge transfer at the interface. Changing the light source from visible light to simulated sunlight led to a three orders of magnitude enhancement in the photocatalytic H 2 generation, with the H 2 production rate reaching 7.4 mmol h −1 g catalyst −1 . This is five times higher than that of TiO 2 modified with Ag nanoparticles and even comparable to that of TiO 2 modified with Pt nanoparticles under similar conditions. Energy band alignment and transient absorption spectroscopy reveal that the role of the metal clusters is different from that of both organometallic complexes and plasmonic nanoparticles: A type II heterojunction charge‐transfer route is achieved under UV/Vis irradiation, with the cluster serving as a small‐band‐gap semiconductor. This results in the clusters acting as co‐catalysts rather than merely photosensitizers.

关键词： Ladungstransfer Cokatalysatoren Photosensibilisator Silber-Nanocluster

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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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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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Interface engineering of Z-scheme heterojunction for photocatalytic water splitting

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Fundamental Research 2024年

作者： Daming Zhao Yuxiao Yang Vasileios Binas Shaohua Shen School of Advanced Energy Shenzhen Campus of Sun Yat-sen University Shenzhen 518107 China Institute of Electronic Structure and Laser (IESL) FORTH P.O. Box 1527 Vasilika Vouton GR-71110 Heraklion Greece Physical Chemistry Laboratory Chemistry Department Aristotle University of Thessaloniki 54124 Thessaloniki Greece International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Photocatalytic water splitting technology can directly convert solar energy into H 2 via a zero-carbon route, offering a sustainable solution for solar utilization and H 2 supply. Among various developed photocatalysts, Z-scheme heterojunction mimicking natural photosynthesis by combining two dissimilar semiconductors for redox reactions in series has unequivocally demonstrated its superiority in enhanced charge transfer, robust redox driving force, and wide optical absorption range. A comprehensive understanding on the fundamental principles of interface engineering between semiconductor components is the key to construct an efficient Z-scheme heterojunction. By focusing on different types of semiconductors, this article thoroughly expounds the coupling principles of components in binary mediator-free and ternary solid-mediator Z-scheme heterojunctions for photocatalytic water splitting, from the viewpoint of band structure alignment and interfacial electric field design. In addition to the well summarized research progresses in recent years, perspectives on the challenges and opportunities for developing advanced Z-scheme heterojunctions are provided.

关键词： Interface engineering Z-scheme heterojunction Water splitting Photocatalysis Solar energy conversion

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Excess thermodynamic properties and FTIR studies of binary of 1, 3-dichlorobenzene with alkyl acetates (C1–C5) at different temperatures

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Chemical Data Collections 2020年 29卷

作者： R. Raju S. Ravikumar R. Gerald Arokiaraj S. Karlapudi K. Sivakumar V. Pandiyan Department of Physics Nehru Memorial College (Autonoums) Puthanampatti 621 007Tamil Nadu India. State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi 710049 P. R. China. Department of Chemistry S.V.Arts Degree & P.G.College (T.T.D'S) Tirupati 517502 A.P India

Densities ( ρ ) and speed of sound ( u ) have been reported for the binary mixtures containing 1, 3- dichlorobenzene (1, 3-DCB) with methyl acetate, ethyl acetate, propyl acetate, butyl acetate and pentyl acetate at four different temperatures ( T = 303.15, 308.15, 313.15 and 318.15 K) and at atmospheric pressure. The experimental data of densities and speeds of sound has been further utilized to calculate excess molar volume ( V m E ) and excess isentropic compressibility ( κ S E ) the excess properties have been fitted to Redlich-Kister equation. Further, V m E results have also been discussed by using Prigogine–Flory–Patterson (PFP). The experimental speeds of sound data in the present investigated mixtures were compared with various theoretical models like collision factor theory (CFT) and free length theory (FLT) to check their relative merits of pure component properties. Moreover, the experimental excess functions were correlated in terms of FTIR spectral analysis.

关键词： Binary mixtures Densities Ester Halogenated benzene Speed of sound FTIR

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