A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface

LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13520-13526 (2022).

DOI: 10.1021/acs.jpcc.2c0479413520

Highly active double-atom catalysts (DACs) for electrochemical reactions hold promise to enable sustainable energy conversion and storage. However, fabricating stable DACs remains challenging due to the lack of a fundamental under-standing of the formation and stabilization mechanisms of DACs. Here, we present a systematic investigation of the feasibility of forming DACs on a defective carbon surface, through density functional theory calculations, from which an effective synthesis strategy of DACs is proposed. Such a synthesis strategy is validated by molecular dynamics simulations of the process of the formation of a stable array of Pt-Au DACs on a defective carbon surface. Results from this study offer a mechanistic understanding and quantitative guidance for the rational selection of transition metals and optimal synthesis conditions to fabricate DACs with desirable electrocatalyst activity in emerging energy applications.

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