Theoretical Study Oxygen Reduction Activity of Phosphorus-doped Graphene Nanoribbons

(Pages 30-40)
Zeming Xie1, Chao Liu1,2, Mingming Luo1, Zhao Liang1, Shaik Gouse Peera3 and Tongxiang Liang1

1Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, China; 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China and 3Department of Environmental Science and Engineering, Keimyung University, Daegu 42601, Republic of South Korea

DOI: https://doi.org/10.31875/2410-4701.2020.07.03

 


Abstract:
Phosphorus-doped graphene is known to exhibit good electrocatalytic activity for oxygen reduction reaction (ORR). While the ORR activity of P-doped graphene nanoribbons (PGNR) is still unclear. Taking the common graphene nanoribbons with the edges of armchair as an example in this study, we research the mechanistic investigation of ORR on the PGNR under acidic electrolytic conditions by density functional theory (DFT). Based on the keen observation of the atomic charge distribution and adsorption energy at different sites, P atom in PGNR is considered to be the strongest adsorption site with oxygen. Detailed ORR mechanistic was deduced by the investigation of reaction heat, reaction barrier for each possible step and molecular dynamics (MD) simulation. Based on our calculations, when the contribution of the intermediate product to the ORR activity is not considered, PGNR does not possess the property as an ORR catalyst due to several high reaction barriers and some endothermic reactions for ORR path.

Keywords: Metal-free catalysis, Phosphorus doped graphene nanoribbons, Density functional theory, Oxygen reduction reaction.