Browsing NTNU Open by Author "Zhu, Yi-An"
Now showing items 1-18 of 18
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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, ... -
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 ... -
Insight into Size- and Metal-Dependent Activity and the Mechanism for Steam Methane Re-forming in Nanocatalysis
Wang, Yalan; Xiao, Ling; Qi, Yanying; Yang, Jia; Zhu, Yi-An; Chen, De (Peer reviewed; Journal article, 2020)Systematic and in-depth understanding of size- and metal-dependent activity plays a pivotal role in nanocatalysis for rational design of highly efficient catalysts. Herein, we report an approach combining microkinetic ... -
New mechanism insights into methane steam reforming on Pt/Ni from DFT and experimental kinetic study
Niu, Juntian; Wang, Yalan; Qi, Yanying; Dam, Anh Hoang; Wang, Hongmin; Zhu, Yi-An; Holmen, Anders; Ran, Jingyu; Chen, De (Peer reviewed; Journal article, 2020)In this contribution, we combine density functional theory (DFT) calculations, experimental kinetic study and DFT-assisted analysis to elucidate the impact of the interface of monolayer Pt on the Ni surface on catalytic ... -
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, ... -
Reaction mechanism of CO activation and methane formation on Co Fischer-Tropsch catalyst: A combined DFT, transient, and steady-state kinetic modeling
Yang, Jia; Qi, Yanying; Zhu, Jun; Zhu, Yi-An; Chen, De; Holmen, Anders (Journal article; Peer reviewed, 2013)A new approach for elucidating reaction mechanism of complex reactions, such as Fischer–Tropsch (F–T) synthesis, is presented. It includes a combination of integrated transient and steady-state kinetic modeling, experimental ... -
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-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 ... -
Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations
Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De; Cheng, Hong-ye; Zhu, Yi-An (Journal article, 2014)A detailed density functional study of the Pt atom and the Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption ... -
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 ... -
Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations
Wang, Yalan; Xiao, Ling; Qi, Yanying; Mahmoodinia, Mehdi; Feng, Xiang; Yang, Jia; Zhu, Yi-An; Chen, De (Peer reviewed; Journal article, 2019)Understanding the scaling relations of adsorption energies and activation energies greatly facilitates the computational catalyst design. To reduce the computational cost and guarantee efficiency, improved scaling relations ... -
Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis
Wang, Yalan; Wang, Hongmin; Dam, Anh Hoang; Xiao, Ling; Qi, Yanying; Niu, Juntian; Yang, Jia; Zhu, Yi-An; Holmen, Anders; Chen, De (Journal article, 2019)Fundamental understanding of the size-dependent activity is essential to harness powers of the nanocatalysts. Here we report an experimental and theoretical study of the Ni particle size effect on activity of steam methane ...