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

doi:10.1007/s11467-021-1066-9

Front. Phys.

2021, Vol. 16

Issue (5) : 53506 https://doi.org/10.1007/s11467-021-1066-9

RESEARCH ARTICLE

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

Qingquan Kong¹, Xuguang An¹, Lin Huang¹, Xiaolian Wang¹, Wei Feng¹, Siyao Qiu², Qingyuan Wang¹(

), Chenghua Sun^2,³(

)

¹. School of Mechanical Engineering, Chengdu University, Chengdu 610106, China
². College of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan 523808, China
³. Department of Chemistry and Biotechnology, and Center for Translational Atomaterials, Swinburne University of Technology, Hawthorn, VIC 3122, Australia

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Abstract

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.

Keywords MXenes quantum dots density functional theory (DFT) hydrogen evolution reaction (HER)

Corresponding Author(s): Qingyuan Wang,Chenghua Sun

Issue Date: 18 June 2021

Cite this article:

Qingquan Kong,Xuguang An,Lin Huang, et al. A DFT study of Ti₃C₂O₂ MXenes quantum dots supported on single layer graphene: Electronic structure and hydrogen evolution performance[J]. Front. Phys. , 2021, 16(5): 53506.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-021-1066-9
https://academic.hep.com.cn/fop/EN/Y2021/V16/I5/53506

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