Rational Design of TiC-Supported Single-Atom Electrocatalysts for Hydrogen Evolution and Selective Oxygen Reduction Reactions

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 Ti...

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Bibliographic Details
Published in:ACS energy letters 2019-01, Vol.4 (1), p.126-132
Main Authors: Sahoo, Suman Kalyan, Ye, Youngjin, Lee, Seonggyu, Park, Jinkyu, Lee, Hyunjoo, Lee, Jinwoo, Han, Jeong Woo
Format: Article
Language:English
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Summary: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.
ISSN:2380-8195
2380-8195
DOI:10.1021/acsenergylett.8b01942