Journal
FRONTIERS OF PHYSICS
Volume 16, Issue 5, Pages -Publisher
HIGHER EDUCATION PRESS
DOI: 10.1007/s11467-021-1066-9
Keywords
MXenes; quantum dots; density functional theory (DFT); hydrogen evolution reaction (HER)
Categories
Funding
- National Natural Science Foundation of China [11832007]
- China Postdoctoral Science Foundation [2018M631082]
- Foundation Research Projects of Sichuan Province [2018JY0062, 2019YJ0668]
- Guangdong Innovation Research Team for Higher Education [2017KCXTD030]
- High-level Talents Project of Dongguan University of Technology [KCYKYQD2017017]
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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.
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.
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