Open Access System for Information Sharing

Login Library

 

Article
Cited 0 time in webofscience Cited 0 time in scopus
Metadata Downloads

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

Title
Rational Design of TiC-Supported Single-Atom Electrocatalysts for Hydrogen Evolution and Selective Oxygen Reduction Reactions
Authors
SAHOO, SUMAN KALYANYE, YOUNG JINLEE, SEONGGYUPARK, JINKYULEE, HYUNJOOLEE, JINWOOHAN, JEONG WOO
POSTECH Authors
HAN, JEONG WOO
Date Issued
Jan-2019
Publisher
AMER CHEMICAL SOC
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.
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.
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.
Keywords
ATOMICALLY DISPERSED PLATINUM; TRANSITION-METAL CARBIDES; LOW-COST; CATALYSTS; GOLD; OXIDATION; EXCHANGE; TRENDS; SITES; WATER
URI
http://oasis.postech.ac.kr/handle/2014.oak/94575
DOI
10.1021/acsenergylett.8b01942
ISSN
2380-8195
Article Type
Article
Citation
ACS ENERGY LETTERS, vol. 4, no. 1, page. 126 - 132, 2019-01
Files in This Item:
There are no files associated with this item.

qr_code

  • mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Related Researcher

Researcher

 HAN, JEONG WOO
Dept. of Chemical Enginrg
Read more

Altmetric

Views & Downloads

Browse