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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (08): 1816-1822    DOI: 10.3866/PKU.WHXB20110814
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Adsorption and Migration of Pt Atoms on γ-Al2O3(001) Surface
YAO Shu-Juan1, SHAO Xin1, CUI Shou-Xin2, ZHAO Jian-Wei1, ZHOU Cheng-Gang3
1. College of Materials Science and Engineering, Liaocheng University, Liaocheng 252059, Shandong Province, P. R. China;
2. School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, Shandong Province, P. R. China;
3. Sustainable Energy Laboratory, China University of Geosciences, Wuhan 430074, P. R. China
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Abstract  

We present a systematic study using density functional theory (DFT) with the generalized gradient approximation (GGA) method to understand the adsorption and migration of Pt atoms on the γ-Al2O3(001) surface. Energetically the most favorable adsorption sites were identified and all these adsorption configurations were found to show substantial structural relaxation. Our calculated adsorption and energy barrier of migration results indicate that the Pt clusters can be stably anchored onto the surface. A significantly higher adsorption energy at the O site is largely attributed to the fact that charge transfer from Pt to O atoms results in positively charged Pt atoms. The repulsion between Pt and Al atoms leads to much weaker bonds. The calculated average adsorption energies were found to be size and shape dependent and in general decrease as the number of Pt atoms increases. The highest energy barrier for Pt atom migration on the γ-Al2O3(001) surface is about 0.51 eV. The formation of a metal cluster would be strongly preferred upon high Pt atom loading. Consequently, the evolution of Pt atoms on the γ-Al2O3(001) surface is unlikely to be smooth and agglomeration can occur under certain conditions.



Key wordsDensity functional theory      γ-Al2O3(001) surface      Pt atom      Adsorption energy      Migration     
Received: 26 March 2011      Published: 16 June 2011
MSC2000:  O641  
Fund:  

The project was supported by the Start-up Fund of Doctor of Liaocheng University, China.

Corresponding Authors: ZHOU Cheng-Gang     E-mail: cgzhoux@gmail.com
Cite this article:

YAO Shu-Juan, SHAO Xin, CUI Shou-Xin, ZHAO Jian-Wei, ZHOU Cheng-Gang. Adsorption and Migration of Pt Atoms on γ-Al2O3(001) Surface. Acta Physico-Chimica Sinica, 2011, 27(08): 1816-1822.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110814     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I08/1816

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