Ab Initio Study of Metal-Free Graphene-Based Electrocatalysts for Oxygen Reduction Reactions

Project: Research

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Graphenes doped with p-block elements like nitrogen, boron, sulfur and phosphorus have emerged as a promising class of electrocatalysts for ORRs. Despite the collection of previous works, many issues including the factors affecting the catalytic properties and the reaction mechanisms for ORRs are still poorly understood. In this project, we will perform ab initio simulations to identify the key factors like the dopant types, the doping configurations and the doping locations that contribute to the enhanced ORR activity in the doped graphene materials. Using extensive ab initio studies, we will reveal the kinematic and mechanistic details of the catalytic ORR processes at different reactive sites. This project will establish in- depth understanding of the ORR catalytic properties of the graphene-based materials, which will guide the design and development of the next generation graphene-based ORR catalytic systems for energy storage applications.


Project number7004926
Effective start/end date1/09/17 → …