First-principles studies for CO and O(2) on gold nanocluster

Yao-Ping Xie; Xin-Gao Gong

doi:10.1063/1.3455714

First-principles studies for CO and O(2) on gold nanocluster

J Chem Phys. 2010 Jun 28;132(24):244302. doi: 10.1063/1.3455714.

Authors

Yao-Ping Xie¹, Xin-Gao Gong

Affiliation

¹ Department of Physics, Surface Physics Laboratory, and MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai 200433, China.

PMID: 20590188
DOI: 10.1063/1.3455714

Abstract

First-principles calculations are performed to study the interaction of gold nanocluster Au(55) with small molecules CO and O(2). We find that the adsorption energy of CO on Au(55) is among 0.5-0.7 eV at different sites and [CO+O(2)] can be coadsorbed on Au(55). Comparisons between Au(55) and Au(32) show that the adsorption energy not only depends on the size of the cluster but also on the geometry of the cluster. Similar with smaller cluster (Au(8) and Au(32)), the energy difference between [CO+O(2)] and [CO(2)+O] on Au(55) is much larger than that in the free gas. Our calculations indicate that the nanocluster Au(55) can enhance the reaction process, CO+O(2)-->CO(2)+O, in which the reaction barrier is only about half electron volts.