Browsing NTNU Open by Author "Yuan, Wei-Kang"
Now showing items 1-8 of 8
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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, ... -
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 ... -
Molecular-level insights into the electronic effects in platinum-catalyzed carbon monoxide oxidation
Chen, Wenyao; Cao, J.B.; Yang, Jia; Cao, Yueqiang; Zhang, Hao; Jiang, Zheng; Zhang, Jing; Qian, Gang; Zhou, Xinggui; Chen, De; Yuan, Wei-Kang; Duan, Xuezhi (Peer reviewed; Journal article, 2021)A molecular-level understanding of how the electronic structure of metal center tunes the catalytic behaviors remains a grand challenge in heterogeneous catalysis. Herein, we report an unconventional kinetics strategy for ... -
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 ... -
Structural stability of Lanthanum-based oxygen-deficient perovskites in redox catalysis: A density functional theory study
Li, Qian; Deng, Yun-Xiang; Zhu, Yi-An; Li, Yang; Sui, Zhi Jun; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2018)Periodic density functional theory calculations have been performed to examine the effect of oxygen deficiency on the structural stability of Lanthanum-based perovskites (LaMO3), where on-site Coulomb interactions have ... -
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 ...