Transition Metal Functionalized C30N12S6 as High-Performance Trifunctional Catalysts with Integrated Descriptors toward Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions: A Case of High-Throughput First-Principles Screening within the Framework of TM–N2@C30N10S6
Yajuan Feng,
Chunyao Fang,
Xihang Zhang
et al.
Abstract:In energy conversion and storage technologies, the design
of highly
efficient trifunctional electrocatalysts integrating with the high
hydrogen evolution reaction (HER) and oxygen evolution/reduction reaction
(OER/ORR) activities is highly desirable. Herein, utilizing first-principles
computations, a novel periodically ordered macropore C30N12S6 monolayer was proposed, and the stability
analysis attests to its good stability. Single transition metal (TM)
atom anchored onto this newly proposed C30N12S6 monolaye… Show more
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