Density functional study of CH3OH binding on small cationic CunAum+ (n + m <= 5) clusters

作者：Zhao, Shuang; Tang, HongYan; Ren, YunLai; Xu, AiRong; Wang, JianJi^*

来源：Computational and Theoretical Chemistry, 2014, 1037: 14-21.

DOI：10.1016/j.comptc.2014.03.020

• Bimetallic clusters
• Density functional theory
• Methanol adsorption

Density functional theory calculations were performed to investigate the geometric and energetic properties of CunAum+-(CH3OH) and CunAum+-(CH3OH)(2) clusters with n + m <= 5. CH3OH prefers binding to Cu atom when both Cu and Au site co-exist in the mixed cluster. The alloying makes the Cu atoms more reactive towards CH3OH while the Au ones less reactive with n + m <= 4. The red shift of the C-O frequency decreases as the number of methanol molecule increases. The atomic populations and the dissociation channels of the most stable CunAum+-(CH3OH) clusters have also been determined and discussed.

• 出版日期2014-6-1
• 单位河南大学