Monolayer MoS2 film supported metal electrocatalysts: a DFT study

被引：6
|
作者：
Chen, Sian [1 ]
Wang, Haining [1 ]
Lu, Shanfu [1 ]
Xiang, Yan [1 ]
机构：
[1] Beihang Univ, Beijing Key Lab Bioinspired Energy Mat & Devices, Sch Space & Environm, Beijing 100191, Peoples R China
来源：
RSC ADVANCES | 2016年 / 6卷 / 109期
基金：
中国国家自然科学基金; 对外科技合作项目（国际科技项目）;
关键词：
TOTAL-ENERGY CALCULATIONS; EFFICIENT ELECTROCATALYST; HYDROGEN EVOLUTION; CATALYTIC-ACTIVITY; PRISTINE GRAPHENE; NANOPARTICLES; TRANSITION; DICHALCOGENIDES; PERFORMANCE; SHEETS;
D O I：
10.1039/c6ra23995a
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported onmonolayer MoS2 film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS2 were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS2 had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS2 film could be a better support for metal electrocatalysts than graphene.
引用
收藏
页码：107836 / 107839
页数：4
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