Browsing NTNU Open by Author "Yin, Qiang"

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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 ...
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 ...