A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene: Electronic structure and hydrogen evolution performance |
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| Authors: | Qingquan Kong Xuguang An Lin Huang Xiaolian Wang Wei Feng Siyao Qiu Qingyuan Wang Chenghua Sun |
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| Affiliation: | 1. School of Mechanical Engineering, Chengdu University, Chengdu 610106, China2. College of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan 523808, China3. 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. |
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| Keywords: | MXenes quantum dots density functional theory (DFT) hydrogen evolution reaction (HER) |
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