N-Doped CrS₂ Monolayer as a Highly-Efficient Catalyst for Oxygen Reduction Reaction: A Computational Study.

ABSTRACT: Searching for low-cost and highly-efficient oxygen reduction reaction (ORR) catalysts is crucial to the large-scale application of fuel cells. Herein, by means of density functional theory (DFT) computations, we proposed a new class of ORR catalysts by doping the CrS₂ monolayer with non-metal atoms (X@CrS₂, X = B, C, N, O, Si, P, Cl, As, Se, and Br). Our results revealed that most of the X@CrS₂ candidates exhibit negative formation energy and large binding energy, thus ensuring their high stability and offering great promise for experimental synthesis. Moreover, based on the computed free energy profiles, we predicted that N@CrS₂ exhibits the best ORR catalytic activity among all considered candidates due to its lowest overpotential (0.41 V), whi

SUBMITTER: Qin Z 

PROVIDER: S-EPMC9458212 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature