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A DFT Study of the Structures of Au x Clusters on a CeO 2 (111) Surface
Author(s) -
Teng BoTao,
Wu FengMin,
Huang WeiXin,
Wen XiaoDong,
Zhao LeiHong,
Luo MengFei
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201101007
Subject(s) - cluster (spacecraft) , stoichiometry , crystallography , vacancy defect , metal , oxide , atom (system on chip) , chemistry , materials science , adsorption , oxygen , oxygen atom , chemical physics , molecule , computer science , embedded system , programming language , organic chemistry
Studying the structures of metal clusters on oxide supports is challenging due to their various structural possibilities. In the present work, a simple rule in which the number of Au atoms in different layers of Au x clusters is changed successively is used to systematically investigate the structures of Au x ( x =1–10) clusters on stoichiometric and partially reduced CeO 2 (111) surface by DFT calculations. The calculations indicate that the adsorption energy of a single Au atom on the surface, the surface structure, as well as the AuAu bond strength and arrangement play the key roles in determining Au x structures on CeO 2 (111). The most stable Au 2 and Au 3 clusters on CeO 2 (111) are 2D vertical structures, while the most stable structures of Au x clusters ( x >3) are generally 3D structures, except for Au 7 . The 3D structures of large Au x clusters in which the Au number in the bottom layer does not exceed that in the top layer are not stable. The differences between Au x on CeO 2 (111) and Mg(100) were also studied. The stabilizing effect of surface oxygen vacancies on Au x cluster structures depends on the size of Au x cluster and the relative positions of Au x cluster and oxygen vacancy. The present work will be helpful in improving the understanding of metal cluster structures on oxide supports.