Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd4 clusters: A density functional study

✍ Scribed by Bulumoni Kalita; Ramesh C. Deka

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 689 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21541

✦ Synopsis

We present the results of a density functional calculation on adsorption of O 2 , CO, and their coadsorption at various sites of neutral, cationic, and anionic Pd 4 clusters. For all the clusters, the dissociative adsorption of oxygen sitting on Pd bridge sites is found to be preferable. Both O 2 and CO binding energies are found to be higher for the anionic Pd 4 cluster followed by cationic and neutral cluster. However, binding energies of O 2 or CO in the coadsorption complexes follow the trend: anionic [ neutral [ cationic.