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.
Bibliographical noteFunding 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 ).
© 2018 Elsevier B.V.
All Science Journal Classification (ASJC) codes
- Analytical Chemistry