Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd
- 354 Downloads
Hydrogen dissociative chemisorption and desorption on small lowest energy Nin clusters up to n = 13 as a function of H coverage was studied using density functional theory. H adsorption on the clusters was found to be preferentially at edge sites followed by 3-fold hollow sites and on-top sites. The minimum energy path calculations suggest that H2 dissociative chemisorption is both thermodynamically and kinetically favorable and the H atoms on the clusters are mobile. Calculations on the sequential H2 dissociative chemisorption on the clusters indicate that the edge sites are populated first and subsequently several on-top sites and hollow sites are also occupied upon full cluster saturation. In all cases, the average hydrogen capacity on Nin clusters is similar to that of Pdn clusters but considerably smaller than that of Ptn clusters. Comparison of hydrogen dissociative chemisorption energies and H desorption energies at full H-coverage among the Ni family clusters was made.
KeywordsHydrogen dissociative chemisorption Nickel clusters Palladium clusters Platinum clusters
The work conducted at China University of Geosciences was supported by the National Natural Science Foundation of China. (Grant No. 20973159). R. C. F. acknowledges support by the National Science Foundation (Grant No. PHY-0854838). The work at NUS (National University of Singapore) was supported by a NUS start-up fund.
- 27.Michelini MC, Diez RP, Jubert AH (2004) Comput Mater Sci 31:292–298Google Scholar
- 43.Michelini MC, Diez RP, Jubert AH (1999) J Mol Struct 490:181–188Google Scholar
- 46.Kittel C (2005) Introduction to Solid State Physics, 8th edn. Wiley, New YorkGoogle Scholar