1 research outputs found
First-Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction through a Universal Relation with a Thermodynamic Variable
Hydrogen gas has been regarded as
a promising fuel for securing energy and environmental sustainability
of our society. Accordingly, efficient and large scale production
of hydrogen is central issue due to high activation barrier unless
costly transition metal catalysts are used. Here, we screen optimum
catalysts toward hydrogen evolution among cheap pyrites using first-principles
density functional theory calculations and rigorous thermodynamic
approach. A key thermodynamic state variable accurately describes
the catalytic activity, of which the mechanism is unveiled by a universal
linear correlation between kinetic exchange current density in hydrogen
evolution reaction and thermodynamic adsorption energy of hydrogen
atom over various pyrites. On the basis of the results, we propose
a design principle for substantial tuning the catalytic performance