First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells

Seunghyo Noh; Jeemin Hwang; Joonhee Kang; Byungchan Han

doi:10.1016/j.coelec.2018.11.016

First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells

Seunghyo Noh, Jeemin Hwang, Joonhee Kang, Byungchan Han

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Review article › peer-review

3 Citations (Scopus)

Abstract

Design of highly active and stable electrocatalyst is a major objective in a fuel cell. The special situation imposed to the electrocatalyst such as one of the most sluggish catalysis of oxygen reduction reaction, inherent structural instability of dispersed nanoparticle, harsh electrochemical conditions of electric potential and nonzero pH aqueous solution requires unique attention in the design. Considering that various attempts have been made for the purpose, high-speed but rigorous formalisms to evaluate the performance of candidates are crucial. This review article briefly introduces recently developed first-principles computational methodologies mainly applied to catalytic activity and electrochemical stability of electrocatalysts in proton exchange membrane fuel cells. Innovative design principles deduced from the outcomes are clearly discussed.

Original language	English
Pages (from-to)	225-232
Number of pages	8
Journal	Current Opinion in Electrochemistry
Volume	12
DOIs	https://doi.org/10.1016/j.coelec.2018.11.016
Publication status	Published - 2018 Dec

Bibliographical note

Funding Information:
This research was supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ) and by the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP, Grant no. 20173010032080 ).

Publisher Copyright:
© 2018 Elsevier B.V.

All Science Journal Classification (ASJC) codes

Analytical Chemistry
Electrochemistry

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10.1016/j.coelec.2018.11.016

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title = "First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells",

abstract = "Design of highly active and stable electrocatalyst is a major objective in a fuel cell. The special situation imposed to the electrocatalyst such as one of the most sluggish catalysis of oxygen reduction reaction, inherent structural instability of dispersed nanoparticle, harsh electrochemical conditions of electric potential and nonzero pH aqueous solution requires unique attention in the design. Considering that various attempts have been made for the purpose, high-speed but rigorous formalisms to evaluate the performance of candidates are crucial. This review article briefly introduces recently developed first-principles computational methodologies mainly applied to catalytic activity and electrochemical stability of electrocatalysts in proton exchange membrane fuel cells. Innovative design principles deduced from the outcomes are clearly discussed.",

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AU - Hwang, Jeemin

AU - Kang, Joonhee

AU - Han, Byungchan

N1 - Funding Information: This research was supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ) and by the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP, Grant no. 20173010032080 ). Publisher Copyright: © 2018 Elsevier B.V.

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N2 - Design of highly active and stable electrocatalyst is a major objective in a fuel cell. The special situation imposed to the electrocatalyst such as one of the most sluggish catalysis of oxygen reduction reaction, inherent structural instability of dispersed nanoparticle, harsh electrochemical conditions of electric potential and nonzero pH aqueous solution requires unique attention in the design. Considering that various attempts have been made for the purpose, high-speed but rigorous formalisms to evaluate the performance of candidates are crucial. This review article briefly introduces recently developed first-principles computational methodologies mainly applied to catalytic activity and electrochemical stability of electrocatalysts in proton exchange membrane fuel cells. Innovative design principles deduced from the outcomes are clearly discussed.

AB - Design of highly active and stable electrocatalyst is a major objective in a fuel cell. The special situation imposed to the electrocatalyst such as one of the most sluggish catalysis of oxygen reduction reaction, inherent structural instability of dispersed nanoparticle, harsh electrochemical conditions of electric potential and nonzero pH aqueous solution requires unique attention in the design. Considering that various attempts have been made for the purpose, high-speed but rigorous formalisms to evaluate the performance of candidates are crucial. This review article briefly introduces recently developed first-principles computational methodologies mainly applied to catalytic activity and electrochemical stability of electrocatalysts in proton exchange membrane fuel cells. Innovative design principles deduced from the outcomes are clearly discussed.

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First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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