1. Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory.
- Author
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Kong, Chao, Han, Yan-Xia, Hou, Li-Jie, Wu, Bo-Wan, and Geng, Zhi-Yuan
- Subjects
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HYDROGEN production , *REACTION mechanisms (Chemistry) , *DENSITY functional theory , *ADSORPTION (Chemistry) , *PLATINUM compounds , *CHEMICAL reactions - Abstract
In this paper, the mechanisms of H 2 evolution on Pt 6 , Pt 5 Sn 5 , and Pt 3 Sn 6 clusters were respectively investigated by the B3LYP method of density functional theory (DFT). The B3LYP functional with non-local dispersion corrections (B3LYP-D3) method were performed to investigate the adsorption of H and H + on clusters. The calculation results indicated that the adsorption energy of H on Pt reduced due to the interaction of Sn and Pt, which promoted H desorption from Pt to form H 2 . Meanwhile, Sn atom of Pt 5 Sn 5 and Pt 3 Sn 6 clusters had strong interaction with H + due to the existence of Pt, which was benefit for the reduction of H + on Sn atom. As a consequence, Pt 5 Sn 5 and Pt 3 Sn 6 showed lower potential barrier and higher activities than Pt for H 2 evolution. The potential barriers of H 2 formation over Pt 3 Sn 6 clusters was only 11.1% of that over Pt cluster. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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