Density functional study of NO binding on small AgnPdm (n + m ⩽ 5) clusters

✍ Scribed by Shuang Zhao; YunLai Ren; YunLi Ren; JianJi Wang; WeiPing Yin

• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 463 KB
• Volume: 964
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.01.009

✦ Synopsis

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 cluster size. The most probable dissociation channels and the corresponding dissociation energies for the most stable Ag n Pd m and Ag n Pd m NO clusters are determined. Our calculation suggests that Ag n Pd m may react with NO dissociatively by ejecting metal monomer or dimer. The binding site is the most sensitive factor to the N-O stretching frequency shifts.