The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene

  • Xin ChenEmail author
  • Fan Ge
  • Tingting Chen
  • Nanjun Lai
Original Paper


The effect of different generalized gradient approximation (GGA) functionals (BLYP, PW91, PBE, and RPBE) on the oxygen reduction reaction (ORR) catalyzed by Pt(111) and FeN4 doped graphene was investigated. The results indicate that all of the screened GGA functionals are accurate enough to calculate the property of isolated ORR species. However, the calculated results of the ORR on the catalyst surface are greatly affected by the choice of functional. For Pt(111) catalyst, PW91 and PBE proved to be better functionals to investigate ORR on its surface, while for FeN4-doped graphene, BLYP was demonstrated to be the most suitable functional to study the electrocatalytic ORR properties, based on analyzing the adsorption of ORR species, reaction energies of ORR steps, and the adsorption structure of the O2 molecule.

Graphical abstract

Effects of generalized gradient approximation (GGA) functionals on oxygen reduction reactions (ORR)


Different GGA functionals Oxygen reduction reaction Pt(111) FeN4 doped graphene DFT 



This work is supported by the National Natural Science Foundation of China (No. 51602270) and Youth Science and Technology Innovation Team of Southwest Petroleum University (SWPU) (No. 2018CXTD05). We acknowledge the National Supercomputing Center in Shenzhen for providing the computational resources and materials studio (version 7.0, DMol3 module).


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.The Center of New Energy Materials and Technology, College of Chemistry and Chemical EngineeringSouthwest Petroleum UniversityChengduChina

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