Chem. J. Chinese Universities ›› 2021, Vol. 42 ›› Issue (2): 624.doi: 10.7503/cjcu20200332

• Article • Previous Articles     Next Articles

Design and Theoretical Calculation of Heteroatoms Doped Graphdiyne Towards Efficiently Catalyzing Oxygen Reduction and Evolution Reactions

MA Jun1, ZHONG Yang1, ZHANG Shanshan1, HUANG Yijun1, ZHANG Lipeng1(), LI Yaping1(), SUN Xiaoming1, XIA Zhenhai2()   

  1. 1.State Key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029,China
    2.Department of Materials Science and Engineering,University of North Texas,Denton TX 76203,USA
  • Received:2020-06-08 Online:2021-02-10 Published:2020-09-24
  • Contact: ZHANG Lipeng,LI Yaping,XIA Zhenhai E-mail:zhanglp@buct.edu.cn;liyp@mail.buct.edu.cn;zhenhai.xia@unt.edu
  • Supported by:
    the National Natural Science Foundation of China(21675007);the National Key Research and Development Project, China(2018YFB1502401);the Royal Society and the Newton Fund Through the Newton Advanced Fellowship Award (No.NAF\R1\191294)

Abstract:

In the process of clean and renewable energy conversion, oxygen reduction reaction and oxygen evolution reaction demand highly efficient electrocatalysts to overcome their kinetic bottlenecks. Herein, a series of metal-free graphdiyne doped with heteroatoms was designed for promoting these key chemical reactions. To evaluate electrocatalytic performance, the reaction pathways and free energies were investigated systematically with the density functional theory(DFT). The calculations indicated that the dopants can optimize the adsorption of intermediates, lowering the overpotential of the reactions. Particularly, an intrinsic descriptor was identified to correlate the catalytic properties with catalyst structures, from which rapid screening could be made for the development of new catalysts. The results may provide guidance for the construction of carbon-based catalysts in clean energy technologies(such as fuel cells, metal-air batteries, electrolyzing water and so on).

Key words: Oxygen reduction reaction, Oxygen evolution reaction, Heteroatoms doping graphdiyne, Descriptor, Density functional theory

CLC Number: 

TrendMD: