Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters |
| |
| Authors: | Pakiza Begum Pranjal Gogoi Bhupesh Kumar Mishra Ramesh Chandra Deka |
| |
| Affiliation: | 1. Department of Chemical Sciences, Tezpur University, Tezpur, Assam, India;2. Catalysis Division, National Chemical Laboratory, Pune, India;3. Department of Chemistry, D. N. Government College, Arunachal Pradesh, India |
| |
| Abstract: | Density functional theory (DFT) calculations within the framework of generalized gradient approximation have been used to systematically investigate the adsorption of nitric oxide (NO) molecule on neutral, cationic, and anionic Pdn (n = 1–5) clusters. NO coordinate to one Pd atom of the cluster by the end‐on mode, where the tilted end‐on structure is more favorable due to the additional electron in the π* orbital. On the contrary, in the neutral and cationic Pd2 system, NO coordinates to the bridge site of cluster preferably by the side‐on mode. Charge transfer between Pd clusters and NO molecule and the corresponding weakening of N? O bond is an essential factor for the adsorption. The N? O stretching frequency follow the order of cationic > neutral > anionic. Binding energy of NO on anionic clusters is found to be greater than those of neutral and cationic clusters. © 2015 Wiley Periodicals, Inc. |
| |
| Keywords: | small palladium cluster density functional theory NO adsorption geometric configuration electronic property |
|
|
