Affiliation:
1. CatTheory Center Dept. of Physics Technical University of Denmark 2800 Kongens Lyngby Denmark
2. Current affiliation: Department of Chemistry Shiv Nadar Institute of Eminence Greater Noida 201314 India
Abstract
AbstractEfficient and inexpensive catalysts for the O2 reduction reaction (ORR) are needed for the advancement of renewable energy technologies. In this study, we designed a computational catalyst‐screening method to identify single and di‐atom metal dopants from first‐row transition elements supported on defect‐containing nitrogenated graphene surfaces for the ORR. Based on formation‐energy calculations and micro‐kinetic modelling of reaction pathways using intermediate binding free energies, we have identified four potentially interesting single‐atom catalysts (SACs) and fifteen di‐atom catalysts (DACs) with relatively high estimated catalytic activity at 0.8 V vs RHE. Among the best SACs, MnNC shows high stability in both acidic and alkaline media according to our model. For the DACs, we found four possible candidates, MnMn, FeFe, CoCo, and MnNi doped on quad‐atom vacancy sites having considerable stability over a wide pH range. The remaining SACs and DACs with high activity are either less stable or show a stability region at an alkaline pH.
Funder
H2020 Marie Skłodowska-Curie Actions
VILLUM Center for Bioanalytical Sciences
Cited by
1 articles.
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