Eur. Phys. J. Plus (2018) 133: 485
https://doi.org/10.1140/epjp/i2018-12314-5

Regular Article

DFT investigation of adsorption of a CO molecule on small clusters

¹ School of Mathematics and Physics, Jiangsu University of Science and Technology, 212003, Zhenjiang, China
² School of Material Science and Engineering, Jiangsu University of Science and Technology, 212003, Zhenjiang, China
³ Department of Mathematics and Physics, North China Electric Power University, Changping, 102206, Beijing, China

^* e-mail: zh4403701@126.com

Received: 19 June 2018
Accepted: 7 September 2018
Published online: 29 November 2018

Abstract

A theoretical study with the density functional method was carried out on the adsorption of carbon monoxide on two kinds of tungsten-based small-sized bimetallic clusters: W_mCu_n and W_mMo_n (m + n 6. The ratio of elongation of the adsorbed C-O bond length, ranging from 1.6% to 6.0% for W-Cu-CO systems and from 2.5% to 8.1% for W-Mo-CO systems was found, which represented a superior activation effect compared with the corresponding bimetallic clusters. The Mulliken electron population analysis of WCu₄CO, WMo₅CO and their corresponding bare clusters were calculated to understand the electron transfer mechanism in the different systems.