(471d) Rational Design of Single-Atom Electrocatalysts for Hydrogen Evolution Reaction | AIChE

(471d) Rational Design of Single-Atom Electrocatalysts for Hydrogen Evolution Reaction

Authors 

Cho, A., Pohang University of Science and Technology (POSTECH)
Sahoo, S. K., Pohang University of Science and Technology (POSTECH)
Hydrogen is regarded as a renewable and clean fuel in the future energy infrastructure. In order to produce hydrogen, water splitting through electrochemical hydrogen evolution reaction (HER) in acid media is one of the most effective technologies. However, since the most common electrode materials are the Pt-based catalysts, tremendous efforts have been devoted toward reducing their costs. Single-atom catalysts (SACs) have aroused increasing interest for practical applications due to the low cost and the improvement of their intrinsic performance. In this talk, computational design of SACs for HER will be discussed. The potential supports such as TiC and WO3 for SACs were investigated by using density functional theory calculations. Specifically, we found a suitable reaction condition to stabilize SACs and explored the reaction mechanism of HER on the SACs. The strategy developed in this study may have wide applications to various heterogeneous catalysis systems, including SAC for other applications