Theoretical Study Oxygen Reduction Activity of Phosphorus-doped Graphene Nanoribbons


  • Zeming Xie Jiangxi University of Science and Technology, Ganzhou 341000, China
  • Chao Liu Jiangxi University of Science and Technology, Ganzhou 341000, China
  • Mingming Luo Jiangxi University of Science and Technology, Ganzhou 341000, China
  • Zhao Liang Jiangxi University of Science and Technology, Ganzhou 341000, China
  • Shaik Gouse Peera Keimyung University, Daegu 42601, Republic of South Korea
  • Tongxiang Liang Jiangxi University of Science and Technology, Ganzhou 341000, China



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


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.

Author Biographies

Zeming Xie, Jiangxi University of Science and Technology, Ganzhou 341000, China

Faculty of Materials Metallurgy and Chemistry

Chao Liu, Jiangxi University of Science and Technology, Ganzhou 341000, China

Faculty of Materials Metallurgy and Chemistry

Mingming Luo, Jiangxi University of Science and Technology, Ganzhou 341000, China

Faculty of Materials Metallurgy and Chemistry

Zhao Liang, Jiangxi University of Science and Technology, Ganzhou 341000, China

Faculty of Materials Metallurgy and Chemistry

Shaik Gouse Peera, Keimyung University, Daegu 42601, Republic of South Korea

Department of Environmental Science and Engineering

Tongxiang Liang, Jiangxi University of Science and Technology, Ganzhou 341000, China

Faculty of Materials Metallurgy and Chemistry


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How to Cite

Zeming Xie, Chao Liu, Mingming Luo, Zhao Liang, Shaik Gouse Peera, & Tongxiang Liang. (2020). Theoretical Study Oxygen Reduction Activity of Phosphorus-doped Graphene Nanoribbons. Journal of Material Science and Technology Research, 7,  30–40.