A DFT study of Ti_(3)C_(2)O_(2)MXenes quantum dots supported on single layer graphene:Electronic structure an hydrogen evolution performance  

作　　者：Qingquan Kong Xuguang An Lin Huang Xiaolian Wang Wei Feng Siyao Qiu Qingyuan Wang Chenghua Sun 

机构地区：[1]School of Mechanical Engineering,Chengdu University,Chengdu,610106,China [2]College of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan,523808,China [3]Department of Chemistry and Biotechnology,and Center for Translational Atomaterials,Swinburne University of Technology,Hawthorn,VIC,3122,Australia

出　　处：《Frontiers of physics》2021年第5期157-164,共8页物理学前沿（英文版）

基　　金：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).

摘　　要：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 Ti_(3)C_(2)O_(2)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 Ti_(3)C_(2)O_(2)QDs has been optimized,leading to excellent HER catalytic performance.

关 键 词：MXenes quantum dots density functional theory(DFT) hydrogen evolution reaction(HER) 

分 类 号：O64[理学—物理化学]