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

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.

Graphical abstract

Keywords

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

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