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

Xin Chen; Fan Ge; Tingting Chen; Nanjun Lai

doi:10.1007/s00894-019-4071-y

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

J Mol Model. 2019 Jun 7;25(7):180. doi: 10.1007/s00894-019-4071-y.

Authors

Xin Chen¹, Fan Ge², Tingting Chen², Nanjun Lai²

Affiliations

¹ The Center of New Energy Materials and Technology, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, 610500, China. chenxin830107@pku.edu.cn.
² The Center of New Energy Materials and Technology, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, 610500, China.

PMID: 31175445
DOI: 10.1007/s00894-019-4071-y

Abstract

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).

Keywords: DFT; Different GGA functionals; FeN4 doped graphene; Oxygen reduction reaction; Pt(111).

Abstract

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