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Density function theoretical investigation on the Ni3PP structure and the hydrogen adsorption property of the Ni2P(0001) surface

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Title: Density function theoretical investigation on the Ni3PP structure and the hydrogen adsorption property of the Ni2P(0001) surface
Authors: Ariga, Hiroko Browse this author
Kawashima, Mayumi Browse this author
Takakusagi, Satoru Browse this author →KAKEN DB
Asakura, Kiyotaka Browse this author →KAKEN DB
Issue Date: 5-Dec-2013
Publisher: Chemical Society of Japan
Journal Title: Chemistry letters
Volume: 42
Issue: 12
Start Page: 1481
End Page: 1483
Publisher DOI: 10.1246/cl.130710
Abstract: The electronic and structural properties of a phosphorus-terminated structure of Ni2P(0001) surface (Ni3PP) are investigated by density functional theory (DFT) calculations. Phosphorus adsorption largely stabilizes the Ni2P(0001) surface by creating Ni-P bonds on the Ni trimer. Atomic hydrogen can adsorb on the topmost P site although its adsorption energy is much lower than its adsorption energy on the Ni trimer site of the Ni3P2 surface. Our results suggest that the Ni trimer is the key factor for high catalytic activity.
Type: article (author version)
URI: http://hdl.handle.net/2115/54745
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 朝倉 清高

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