科研之友
微信
新浪微博
Facebook
分享链接
摘要
We investigated the support effects by examining acrolein hydrogenation on ZnO supported two-layer gold clusters using density functional theory and slab models. We demonstrate that charges are transferred from the clusters to the support, leading to different charging states for Au atoms of different layers and altering the stability of H atoms. It is revealed that the support-induced variation of the H stability between the initial and transition states correlates well with the barrier change of the hydrogenation, indicating that the support effects on the kinetics are realized mainly through affecting the interactions of H atoms with the catalyst.
