Blar i NTNU Open på forfatter "Zhou, Xing-Gui"
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Au/TS-1 catalyst prepared by deposition–precipitation method for propene epoxidation with H2/O2: Insights into the effects of slurry aging time and Si/Ti molar ratio
Feng, Xiang; Duan, XueZhi; Cheng, Hong-ye; Qian, Gang; Chen, De; Yuan, Wei-Kang; Zhou, Xing-Gui (Journal article; Peer reviewed, 2015)Au/TS-1 catalyst prepared by deposition–precipitation method is efficient for propene epoxidation with H2/O2, and its performance is significantly affected by the preparation parameters and the properties of support. In ... -
BEEF-vdW+U method applied to perovskites: thermodynamic, structural, electronic, and magnetic properties
Li, Yang; Zheng, Ya-Shan; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)The recently developed BEEF-vdW exchange-correlation method provides a reasonably reliable description of both long-range van der Waals interactions and short-range covalent bonding between molecules and surfaces. However, ... -
Coke Formation on Pt–Sn/Al2O3 Catalyst for Propane Dehydrogenation
Wang, Haizhi; Sun, Lili; Sui, Zhi Jun; Zhu, Yi-an; Ye, Guanghua; Chen, De; Zhou, Xing-Gui; Yuan, Wei-kang (Journal article; Peer reviewed, 2018)Catalyst deactivation by coking is one major problem for propane dehydrogenation (PDH). To develop catalysts with high resistance to coke, the analysis of coke becomes essential. In this work, an analysis procedure is ... -
Decoding atomic-level structures of the interface between Pt sub-nanocrystals and nanostructured carbon
Cheng, Hongye; Kvande, Ingvar; Zhu, Yi-An; Hammer, Nina; Rønning, Magnus; Walmsley, John; Li, Ping; Qi, Zhiwen; Zhou, Xing-Gui; Chen, De (Journal article; Peer reviewed, 2018)Gaining an insight into the interface structure resulting from the interaction between metal nanoparticles and their supports, particularly under relevant reaction conditions, has been an important topic in heterogeneous ... -
Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst
Fan, Chen; Zhu, Yi-An; Yang, Ming-Lei; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De (Journal article; Peer reviewed, 2015)A comprehensive microkinetic model based on density functional theory (DFT) calculations is constructed to explore the reaction mechanism for dry methane reforming on Ni catalyst. Three low-index facets, namely, Ni(111), ... -
Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study
Zheng, Ya-Shan; Zhang, Min; Li, Qian; Zhu, Yi-An; Sui, Zhi-Jun; Chen, De; Zhou, Xing-Gui (Journal article; Peer reviewed, 2019)Understanding the oxygen transport behavior in perovskites is of central importance for tailoring their physical and chemical properties to various practical applications. In this contribution, periodic DFT+U calculations ... -
Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study
Cheng, Hong-ye; Zhu, Yi-An; Chen, De; Åstrand, Per-Olof; Li, Ping; Qi, Zhiwen; Zhou, Xing-Gui (Journal article, 2014)Molecular dynamics simulations employing the ReaxFF reactive force field have been carried out to analyze the structural evolution of fishbone-type carbon nanofiber-supported Pt nanoparticles, with particle size ranging ... -
Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis
Xiao, Ling; Ma, Fang; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Jing-Hong; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2018)Microkinetic analysis combined with the results obtained from density functional theory calculations has been performed to examine the catalytic activity and selectivity of Pt-based core-shell alloy catalysts for propane ... -
Shape selectivity in acidic zeolite catalyzed 2-pentene skeletal isomerization from first principles
Wang, Ya-Lan; Wang, Xin-Xin; Zhu, Yi-An; Zhu, Ka-Ke; Chen, De; Zhou, Xing-Gui (Journal article; Peer reviewed, 2018)Periodic density functional theory (DFT) calculations have been performed to examine the monomolecular reaction mechanism for 2-pentene skeletal isomerization catalyzed by acidic zeolite Beta, Mordenite, and ZSM-5. The use ... -
Size effects of Pt-Re bimetallic catalysts for glycerol hydrogenolysis
Deng, C; Duan, XueZhi; Zhou, Jinhong; Chen, De; Zhou, Xing-Gui; Yuan, Wei-Kang (Journal article; Peer reviewed, 2014)A series of Pt-Re/CNTs catalysts with different particle sizes have been synthesized and applied in glycerol hydrogenolysis to elucidate the size effects. The trend of turnover frequency (TOF) for these different sized ... -
Size-Dependent Segregation Preference in Single-Atom Alloys of Late Transition Metals: Effects of Magnetism, Electron Correlation, and Geometrical Strain
Yin, Qiang; Ma, Fang; Zhou, Yan; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Zhu, Yi-An (Journal article; Peer reviewed, 2019)Dispersing isolated active metal atoms onto the surface of “inert” metal nanoparticles proves to be particularly effective in improving the catalytic performance of bimetallic catalysts. In this contribution, a quantity ... -
Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles
Li, Yang; Yang, Jie; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)The exposed termination of transition-metal oxide surfaces plays a major role in determining the catalyst performance in redox reactions. In this contribution, the surface phase diagrams of LaMO3(001) (M = Sc–Fe) and ... -
The role of H2S addition on Pt/Al2O3 catalyzed propane dehydrogenation: a mechanistic study
Wang, Hai-Zhi; Zhang, Wei; Jiang, Jia-Wei; Sui, Zhi-Jun; Zhu, Yi-An; Ye, Guang-Hua; Chen, De; Zhou, Xing-Gui; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)Introducing sulfur species into Pt catalysts has been proven to be an effective method to improve their performance in various reactions. However, the role of sulfur addition on Pt catalysts catalyzing propane dehydrogenation ...