[2Fp01-09] Surface Science(SS2) Chemical Property

[2Fp04] Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model

Azim Fitri Zainul Abidin, *Ikutaro Hamada¹ (1. Graduate School of Engineering, Osaka University)

We present a systematic density functional theory study on the electrochemical oxygen reduction reaction (ORR) on the transition metal embedded nitrogen-doped graphene (Fe-N₄-C and Co-N₄-C in contact with an acidic solution under a constant electrode potential, which is enabled by the effective screening medium method combined with the reference interaction site model (ESM-RISM). We found that the effects of both the solvent and the (fixed) electrode potential are essential as they can change the reaction mechanisms predicted from the calculations in the vacuum and neutral conditions.