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Oxygen Reduction Reaction Catalyzed by Pt3M (M = 3d Transition Metals) Supported on O-doped Graphene

descriptionPublicationkeyboard_double_arrow_right Article , Journal , Other literature type 01 Feb 2020Publisher:MDPI AGJournal:Catalysts, volume 10, page 156 (eissn: 2073-4344,

Authors: Chaonan Cui; Mengnan Sun; Xinli Zhu; Jinyu Han; Hua Wang; Qingfeng Ge;

doi: 10.3390/catal10020156

Oxygen Reduction Reaction Catalyzed by Pt3M (M = 3d Transition Metals) Supported on O-doped Graphene

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Abstract

Pt3M (M = 3d transition metals) supported on oxygen-doped graphene as an electrocatalyst for oxygen reduction was investigated using the periodic density functional theory-based computational method. The results show that oxygen prefers to adsorb on supported Pt3M in a bridging di-oxygen configuration. Upon reduction, the O–O bond breaks spontaneously and the oxygen adatom next to the metal–graphene interface is hydrogenated, resulting in co-adsorbed O* and OH* species. Water formation was found to be the potential-limiting step on all catalysts. The activity for the oxygen reduction reaction was evaluated against the difference of the oxygen adsorption energy on the Pt site and the M site of Pt3M and the results indicate that the oxygen adsorption energy difference offers an improved prediction of the oxygen reduction activity on these catalysts. Based on the analysis, Pt3Ni supported on oxygen-doped graphene exhibits an enhanced catalytic performance for oxygen reduction over Pt4.

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Keywords

oxygen reduction reaction, Chemical technology, Pt-based catalyst, TP1-1185, transition metals, pt-based catalyst, adsorption energy, Chemistry, QD1-999

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