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

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.

Automated summary

In this study, density functional theory was used to investigate the electronic structure and hydrogen evolution performance of Ti3C2O2 MXene quantum dots/graphene heterostructure. It was found that hybridization with graphene caused a slight distortion in the electronic structure of QDs, leading to optimized catalytic activity and excellent HER performance.