Theoretical research on the H2 generation mechanism on Pt6, Pt5Sn5 and Pt3Sn6 clusters by density functional theory

被引：13
作者：
Kong, Chao [1 ]
Han, Yan-Xia [1 ,2 ]
Hou, Li-Jie [1 ]
Wu, Bo-Wan [1 ]
Geng, Zhi-Yuan [2 ]
机构：
[1] Longdong Univ, Sch Chem & Chem Engn, Qingyang 745000, Peoples R China
[2] Northwest Normal Univ, Sch Chem & Chem Engn, Lanzhou 730070, Peoples R China
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2017年 / 42卷 / 25期
关键词：
Pt5Sn5; cluster; Pt3Sn6; H-2; generation; Potential barrier; Mechanism; DFT; HYDROGEN; WATER; ADSORPTION; CATALYST; SOLAR; DYE; REDUCTION; EVOLUTION; GRAPHENE; DFT;
D O I：
10.1016/j.ijhydene.2017.05.084
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper, the mechanisms of H-2 evolution on Pt-6, Pt5Sn5, and Pt3Sn6 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 Pt5Sn5 and Pt3Sn6 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, Pt5Sn5 and Pt3Sn6 showed lower potential barrier and higher activities than Pt for H2 evolution. The potential barriers of H-2 formation over Pt3Sn6 clusters was only 11.1% of that over Pt cluster. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：16157 / 16169
页数：13
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