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

页码：16157 / 16169

页数：13

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