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

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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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Acknowledgements

The authors would like to acknowledge funding from the National Natural Science Foundation of China (Grant No. 11832007), China Postdoctoral Science Foundation (Grant No. 2018M631082), Application and Foundation Research Projects of Sichuan Province (Grant Nos. 2018JY0062 and 2019YJ0668), Guangdong Innovation Research Team for Higher Education (Grant No. 2017KCXTD030), High-level Talents Project of Dongguan University of Technology (Grant No. KCYKYQD2017017). The authors also thank Ming Yan from China Three Gorges University for HSE BAND calculations.

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Authors and Affiliations

  1. School of Mechanical Engineering, Chengdu University, Chengdu, 610106, China

    Qingquan Kong, Xuguang An, Lin Huang, Xiaolian Wang, Wei Feng & Qingyuan Wang

  2. College of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China

    Siyao Qiu & Chenghua Sun

  3. Department of Chemistry and Biotechnology, and Center for Translational Atomaterials, Swinburne University of Technology, Hawthorn, VIC, 3122, Australia

    Chenghua Sun

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  1. Qingquan Kong
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  2. Xuguang An
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  3. Lin Huang
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Correspondence to Qingyuan Wang or Chenghua Sun.

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11467_2021_1066_MOESM1_ESM.pdf

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

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Kong, Q., An, X., Huang, L. et al. A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance. Front. Phys. 16, 53506 (2021). https://doi.org/10.1007/s11467-021-1066-9

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