Browsing NTNU Open by Author "Sui, Zhi-Jun"
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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, ... -
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 ... -
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 ... -
Rational screening of single-atom-doped ZnO catalysts for propane dehydrogenation from microkinetic analysis
Ma, Fang; Chang, Qing-Yu; Yin, Qiang; Sui, Zhi-Jun; Zhou, Xinggui; Chen, De; Zhu, Yi-An (Journal article; Peer reviewed, 2020)Supported single-atom catalysts, which bridge the gap between homogeneous and heterogeneous catalysis, have attained increasing interest because of their unique catalytic properties and behaviors. In this contribution, ... -
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 ...