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Rational Design of TiC-Supported Single-Atom Electrocatalysts for Hydr…

Year of publication
Title of paper
Rational Design of TiC-Supported Single-Atom Electrocatalysts for Hydrogen Evolution and Selective Oxygen Reduction Reactions
Author
[한정우교수 연구실]
Publication in journal
ACS Energy Letters 4, p126–132, 2019
Publication date
20190100

 

[Abstract]

We use a combination of density functional theory (DFT) calculations and experimental approaches to explore the stability and electrocatalytic activity of a wide range of transition-metal single atoms on a TiC support. Our theoretical prediction that single atoms can be stabilized on the modified TiC surface is confirmed by experimental findings using them on a TiC support. The predicted activities where Pt and Au single atoms would be the best for hydrogen evolution and selective oxygen reduction reactions, respectively, agree well with experimental results. This rational strategy using computational modeling of materials enables effective design of highly active and stable single-atom catalysts.

 

DOI:10.1021/acsenergylett.8b01942

LINK: ttps://pubs.acs.org/doi/10.1021/acsenergylett.8b01942