Journal of Jilin University Science Edition ›› 2020, Vol. 58 ›› Issue (4): 977-982.

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First-Principle Calculations of ORR on PtGraphene

CAO Miaocong1, XU Qiang1, SHI Shuai2   

  1. 1. School of Prospecting and Surveying, Changchun Institute of Technology, Changchun 130021, China;2. College of Materials Science and Engineering, Jilin University, Changchun 130012, China
  • Received:2019-10-17 Online:2020-07-26 Published:2020-07-16
  • Contact: XU Qiang E-mail:627287881@qq.com

Abstract: We built the supercell model of single layer monovacancy graphene with hexagonal structure. Based on the first-principles of density functional theory, we studied the adsorption energy of O2 and the desorption energy of H2O and OH on Pt graphene. We investigated the intermediate reactant and the corresponding energy change of Pt2graphene and Pt4 graphene in oxygen reduction reaction (ORR), and gave the optimal path of ORR.

Key words: graphene, Pt catalyst, first principle

CLC Number: 

  • O469