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Catalytic Activity of Au and Au2 on the h-BN Surface: Adsorption and Activation of O2

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Title: Catalytic Activity of Au and Au2 on the h-BN Surface: Adsorption and Activation of O2
Authors: Gao, Min Browse this author
Lyalin, Andrey Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 26-Apr-2012
Publisher: American Chemical Society
Journal Title: Journal of Physical Chemistry C
Volume: 116
Issue: 16
Start Page: 9054
End Page: 9062
Publisher DOI: 10.1021/jp300684v
Abstract: The structural, electronic, and catalytic properties of Au and Au2 supported on the pristine and defected hexagonal boron nitride (h-BN) surface have been studied theoretically using density functional theory. It is demonstrated that adsorption and catalytic activation of O2 on the h-BN supported Au and Au2 can be affected by the interaction with the support via electron pushing and donor/acceptor mechanisms. It is shown that even weak interaction of Au and Au2 with the defect-free "inert" h-BN surface can have an unusually strong influence on the binding and catalytic activation of the molecular oxygen. This effect occurs due to the mixing of the 5d orbitals of the supported Au and Au2 with the N-pz orbitals. Although the defect-free h-BN surface does not act as a good electron donor for the supported O2-Au, it promotes an electron transfer from the Au to O2, pushing electrons from the gold to the adsorbed oxygen. In the case of the defected h-BN surface, Au and Au2 can be trapped effectively by N or B vacancy and impurity point defects. Strong adsorption on the surface defects is accompanied by the large charge transfer to/from the adsorbate. The excess of the positive or negative charge on the supported Au and Au2 can considerably promote their catalytic activity. Therefore, the h-BN surface (pristine or defected) cannot be considered as an inert support for Au and Au2.
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: Andrey Lyalin

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