Density functional study of NO binding o
✍
Shuang Zhao; YunLai Ren; YunLi Ren; JianJi Wang; WeiPing Yin
📂
Article
📅
2011
🏛
Elsevier
🌐
English
⚖ 463 KB
Density functional theory calculations were performed to investigate the binding of NO on small Ag n Pd m clusters (n + m 6 5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given clust