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

Suman Kalyan Sahoo; Youngjin Ye; Seonggyu Lee; Jinkyu Park; Hyunjoo Lee; Jinwoo Lee; Jeong Woo Han;
Pohang University of Science and Technology (POSTECH); Pohang University of Science and Technology (POSTECH); Pohang University of Science and Technology (POSTECH); Pohang University of Science and Technology (POSTECH); Korea Advanced Institute of Science and Technology (KAIST); Korea Advanced Institute of Science and Technology (KAIST); Pohang University of Science and Technology (POSTECH)
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Publisher: ACS
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Abstract AITranslate

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.

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DOI：https://doi.org/10.1021/acsenergylett.8b01942

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Citation Information:

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.

quote

GB/T 7714-2015 [1] Suman Kalyan Sahoo, Youngjin Ye, Seonggyu Lee, et al. ACS Energy Letters, 2019(4). DOI:10.1021/acsenergylett.8b01942.
MLA [1] Suman Kalyan Sahoo, et al., ACS Energy Letters, no. 4, 2019, https://doi.org/10.1021/acsenergylett.8b01942.
APA [1] Suman Kalyan Sahoo, Youngjin Ye, Seonggyu Lee, Jinkyu Park, Hyunjoo Lee, Jinwoo Lee, & Jeong Woo Han. (2019). ACS Energy Letters(4). https://doi.org/10.1021/acsenergylett.8b01942
IEEE [1] Suman Kalyan Sahoo, Youngjin Ye, Seonggyu Lee, Jinkyu Park, Hyunjoo Lee, Jinwoo Lee, and Jeong Woo Han, ACS Energy Letters, no. 4, 2019, doi: 10.1021/acsenergylett.8b01942.