수소발생반응에 대한 Pyrites 표면 촉매 성능 예측: 밀도 범함수 이론 계산

Identification of a Universal Relation between a Thermodynamic Variable and Catalytic Activities of Pyrites toward Hydrogen Evolution Reaction: Density Functional Theory Calculations

High functional catalyst to efficiently produce clean and earth-abundant renewable fuels plays a key role in securing energy sustainability and environmental protection of our society. Hydrogen has been considered as one of the most promising energy carrier as represented by focused research works on developing catalysts for the hydrogen evolution reaction (HER) from the water hydrolysis over the last several decades. So far, however, the major catalysts are expensive transition metals. Here using first principles density functional theory (DFT) calculations we screen various pyrites for HER by identifying fundamental descriptor governing the catalytic activity. We enable to capture a strong linearity between experimentally measured exchange current density in HER and calculated adsorption energy of hydrogen atom in the pyrites. The correlation implies that there is an underlying design principle tuning the catalytic activity of HER.