First-Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction through a Universal Relation with a Thermodynamic Variable

Joonhee Kang, Jeemin Hwang, Byungchan Han

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2107-2112
Number of pages6
JournalJournal of Physical Chemistry C
Volume122
Issue number4
DOIs
Publication statusPublished - 2018 Feb 1

Fingerprint

Pyrites
pyrites
Hydrogen
Screening
screening
Thermodynamics
catalysts
thermodynamics
Catalysts
hydrogen
catalytic activity
hydrogen atoms
transition metals
tuning
Transition metals
activation
Density functional theory
Sustainable development
current density
density functional theory

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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T1 - First-Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction through a Universal Relation with a Thermodynamic Variable

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AU - Hwang, Jeemin

AU - Han, Byungchan

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AB - 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.

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