Browsing NTNU Open by Author "Zhu, Yi-an"
Now showing items 1-7 of 7
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Beyond the Reverse Horiuti–Polanyi Mechanism in Propane Dehydrogenation over Pt Catalysts.
Xiao, Lin; Shan, , Y.-L; Sui, Zhi jun; Chen, De; Zhou, Xinggui; Yuan, Wei-kang; Zhu, Yi-an (Peer reviewed; Journal article, 2020)The catalytic dehydrogenation of light alkanes over Pt catalysts is generally accepted to follow a reverse Horiuti–Polanyi mechanism. Using a microkinetic analysis in combination with results from density functional theory ... -
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 ... -
Dual-function catalysis in propane dehydrogenation over Pt-1-Ga2O3 catalyst: Insights from a microkinetic analysis
Cheng, Q. Y.; Wang, K. Q.; Hu, P.; Sui, Z. J.; Zhou, Xinggui; Chen, De; Yuan, Wei-kang; Zhu, Yi-an (Peer reviewed; Journal article, 2020)The kinetics of propane dehydrogenation over single‐Pt‐atom‐doped Ga2O3 catalyst has been examined by combining density functional theory calculations and microkinetic analysis. The doping of Pt not only can improve the ... -
Effects of Oxygen Mobility in La-Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation
Chang, Hui; Bjørgum, Erlend; Mihai, Oana; Yang, Jie; Lein, Hilde Lea; Grande, Tor; Raaen, Steinar; Zhu, Yi-an; Holmen, Anders; Chen, De (Peer reviewed; Journal article, 2020)The mechanism and structure requirements of selective and total oxidation of methane in a chemical looping process are both experimentally and theoretically examined on La1–xSrxFeO3−δ (x = 0, 0.2, and 0.5) and La0.5Sr0.5 ... -
Insights into hydrogen transport behavior on perovskite surfaces: Transition from the Grotthuss mechanism to the “vehicle” mechanism
Li, Qian; Yin, Qiang; Zheng, Ya-Shan; Sui, Zhi Jun; Zhou, Xinggui; Chen, De; Zhu, Yi-an (Journal article; Peer reviewed, 2019)Hydrogen transport on transition-metal oxides is a shared process in many important physical and chemical changes of interest. In this work, DFT + U calculations have been carried out to explore the mechanism for hydrogen ... -
Model-aided catalyst prediction through descriptor-based hybrid semi-empirical approach
Wang, Yalan (Doctoral theses at NTNU;2019:67, Doctoral thesis, 2019)Model-aided catalyst prediction through descriptor-based hybrid semi-empirical approach Microkinetic model aided catalyst prediction is an advanced method for developing improved and novel catalysts without intensive ... -
Origin of Chemisorption Energy Scaling Relations over Perovskite Surfaces
Li, Yang; Cheng, W; Sui, Zhi jun; Zhou, Xinggui; Chen, De; Yuan, Wei-kang; Zhu, Yi-an (Journal article; Peer reviewed, 2019)Rationally tailored perovskites ABO3 are promising substitutes for expensive noble-metal catalysts in heterogeneous catalysis. In this contribution, the BEEF-vdW + U method has been used to examine the adsorption of H, C, ...