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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 © 201., The Authors. All rights reserved.

关键词： Large dataset

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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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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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Carbon-Confined Indium Oxides for Efficient Carbon Dioxide Reduction in a Solid-state Electrolyte {1. 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 {1. 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. 0.1. 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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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 (1.0) facet towards CO is 1.0 %, and the selectivity of the (1.0) and (1.1. facets towards CH 4 is 33.5 % and 97.6 %, respectively. Notably, the CH 4 yield on the (1.1. 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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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 {1. 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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Sodium-Ion Batteries: Carbon-Based Alloy-Type Composite Anode Materials toward Sodium-Ion Batteries (Small 22/201.)

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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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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 = 303.1., 308.1., 31..1. and 31..1. 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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Calcined [email protected] @Rh x Ni 1. x : A novel hierarchically oriented composition tunable catalyst for green and sustainable hydrogen generation

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Journal of Environmental Chemical engineering 2022年第3期10卷

作者： Yasir Abbas Zareen Zuhra Sahresh Majeed Muhammad Shuaib Khan Majid Basharat Deependra Tyagi Shafqat Ali Zhanpeng Wu Zhaojun Liu Department of Electrical and Electronic Engineering Southern University of Science and Technology 1088 Xueyuan Blvd Nanshan District Shenzhen 518055 PR China State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beijing 100029 PR China Department of Environment and Civil Engineering Dongguan University of Technology Dongguan 523808 PR China Institute of Chemical Sciences Bahauddin Zakariya University Multan 60800 Pakistan International Research Center for Renewable Energy (IRCRE) State Key Laboratory of Multiphase Flow in Power Engineering (MPFE) Xi’an Jiaotong University Xi’an 710049 PR China Institute for Advanced Study Shenzhen University Nanhai Avenue 3688 Shenzhen 518060 PR China

The ever decreasing amount of fossil fuels and increasing environmental pollution are alarming threats for green and sustainable future. Designing a new catalyst is, therefore, of paramount significance in the quest to discover sustainable, robust, and environmentally benign materials for clean and sustainable energy generation. Herein, we developed a hierarchically oriented catalyst of calcined poly(ferrocenedimethano)-cyclotriphosphazene-microspheres (CPFC-MS) supported with nickel-aluminum layered double hydroxide and decorated with nanoparticles (NPs) of rhodium-nickel, [email protected] x Ni 1.- x ( x = 2.06–6.75), for H 2 generation from ammonia borane (AB) hydrolysis . The highly active catalyst was characterized by scanning electron microscopy (SEM), Raman spectroscopy , high-resolution transmission electron microscopy (HRTEM) and TEM, energy dispersive X-ray spectroscopy (EDX), fourier transform infrared (FTIR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS). The as-fabricated [email protected] @Rh x Ni 1. x ( x = 2.06–6.75) catalysts were tested for AB hydrolysis and the results showed remarkable performance and higher stability for H 2 generation. The [email protected] @Rh 2.06 Ni 7.32 catalyst, having the lowest Rh-contents, exhibited maximum H 2 generation with a turn over frequency (TOF) of 780 mol H 2 hr −1.mol Rh −1.and an activation energy (E a ) of 40.3 kJ/mol with excellent sustainability . The superior activity is ascribed to the synergetic effect between RhNi NPs and their well-dispersion over hierarchically oriented [email protected] support, while higher stability due to LDH-AlNi/RhNi attractions. This work will provide new opportunities for polyphosphazenes and LDH derived hierarchically oriented sustainable catalysts for green energy production for sustainable future.

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Room‐Temperature Activation of H2by a Surface Frustrated Lewis Pair

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Angewandte Chemie 2019年第28期131卷

作者： Lu Wang Tingjiang Yan Rui Song Wei Sun Yuchan Dong Jiuli Guo Zizhong Zhang Xuxu Wang Geoffrey A. Ozin Department of Chemistry University of Toronto 80 St. George Street Toronto Ontario M5S3H6 Canada College of Chemistry and Chemical Engineering Qufu Normal University Qufu Shandong 273165 P. R. China International Research Center for Renewable Energy & State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shanxi 710049 P. R. China Department of Chemistry Nankai University Tianjin 300071 P. R. China State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University Fuzhou 350108 P. R. China

Surface frustrated Lewis pairs (SFLPs) have been implicated in the gas‐phase heterogeneous (photo)catalytic hydrogenation of CO 2 to CO and CH 3 OH by In 2 O 3− x (OH) y . A key step in the reaction pathway is envisioned to be the heterolysis of H 2 on a proximal Lewis acid–Lewis base pair, the SFLP, the chemistry of which is described as In⋅⋅⋅In‐OH + H 2 → In‐OH 2 + ⋅⋅⋅In‐H − . The product of the heterolysis, thought to be a protonated hydroxide Lewis base In‐OH 2 + and a hydride coordinated Lewis acid In‐H − , can react with CO 2 to form either CO or CH 3 OH. While the experimental and theoretical evidence is compelling for heterolysis of H 2 on the SFLP, all conclusions derive from indirect proof, and direct observation remains lacking. Unexpectedly, we have discovered rhombohedral In 2 O 3− x (OH) y can enable dissociation of H 2 at room temperature, which allows its direct observation by several analytical techniques. The collected analytical results lean towards the heterolysis rather than the homolysis reaction pathway.

关键词： Gasphasenreaktionen Heterolytische H2-Dissoziation Indiumoxid Oberflächenchemie Oberflächenfrustriertes Lewis-Paar

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