First Principles Computational Study of Surface Reactions Toward Design Concepts of High Functional Electrocatalysts for Oxygen Reduction Reaction in a Fuel Cell System

• Published in: Biuletyn Uniejowski Vol. 50; no. 1; pp. 1 - 9
• Main Authors: Hwang, Jeemin, Noh, Seunghyo, Kang, Joonhee, Han, Byungchan
• Format: Journal Article
• Language: English
• Published: 한국표면공학회 28.02.2017
• Subjects: 기계공학; First principles; Renewable energy; Surface reactions; Electrocatalysts; Materials genome
• ISSN: 1225-8024; 2288-8403; 2299-8403; 2288-8403
• DOI: 10.5695/JKISE.2017.50.1.1

Design of novel materials in renewable energy systems plays a key role in powering transportation vehicles and portable electronics. This review introduces the research work of first principles-based computational design for the materials over the last decade to accomplish the goal with less financial and temporal cost beyond the conventional approach, especially, focusing on electrocatalyst toward a proton exchange membrane fuel cell (PEMFC). It is proposed that the new method combined with experimental validation, can provide fundamental descriptors and mechanical understanding for optimal efficiency control of a whole system. Advancing these methods can even realize a computational platform of the materials genome, which can substantially reduce the time period from discovery to commercialization into markets of new materials. KCI Citation Count: 0