A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance

被引：23

作者：

Kong, Qingquan ^{[1
]}

An, Xuguang ^{[1
]}

Huang, Lin ^{[1
]}

Wang, Xiaolian ^{[1
]}

Feng, Wei ^{[1
]}

Qiu, Siyao ^{[2
]}

Wang, Qingyuan ^{[1
]}

Sun, Chenghua ^{[2
,3
,4
]}

机构：

[1] Chengdu Univ, Sch Mech Engn, Chengdu 610106, Peoples R China

[2] Dongguan Univ Technol, Coll Chem Engn & Energy Technol, Dongguan 523808, Peoples R China

[3] Swinburne Univ Technol, Ctr Translat Atomat, Hawthorn, Vic 3122, Australia

[4] Swinburne Univ Technol, Dept Chem & Biotechnol, Hawthorn, Vic 3122, Australia

来源：

FRONTIERS OF PHYSICS | 2021年 / 16卷 / 05期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

MXenes; quantum dots; density functional theory (DFT); hydrogen evolution reaction (HER); LI-ION BATTERIES; N-2; REDUCTION; CARBIDE MXENE; EFFICIENT; ELECTROCATALYST; EXFOLIATION; CATALYSTS;

D O I：

10.1007/s11467-021-1066-9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Heterojunction structure has been extensively employed for the design of novel catalysts. In the present study, density functional theory was utilized to investigate the electronic structure and hydrogen evolution performance of Ti3C2O2 MXene quantum dots/graphene (QDs/G) heterostructure. Results show that a slight distortion can be observed in graphene after hybriding with QDs, due to which the electronic structure of QDs have been changed. Associated with such QDs-graphene interaction, the catalytic activity of Ti3C2O2 QDs has been optimized, leading to excellent HER catalytic performance.

引用

页数：8

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