Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd |
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Authors: | Zhou Chenggang Yao Shujuan Zhang Qingfan Wu Jinping Yang Ming Forrey Robert C Cheng Hansong |
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Institution: | (1) Department of Chemistry, National University of Singapore, Singapore 3 Science Drive 3, Singapore, 117543, Singapore;(2) Sustainable Energy Laboratory, China University of Geosciences (Wuhan), Wuhan, 430074, China;(3) College of Materials Science and Engineering, Liaocheng University, Liaocheng, 252059, China;(4) Department of Physics, Penn State University, Berks Campus, Reading, PA 19610–6009, USA; |
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Abstract: | 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. |
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