Chung, Dong Young Han, Joung Woo Lim, Dong-Hee Jo, Jun-Ho Yoo, Sung Jong Lee, Hyunjoo Sung, Yung-Eun 2024-01-20T07:32:53Z 2024-01-20T07:32:53Z 2021-09-05 2015-03 2040-3364 https://pubs.kist.re.kr/handle/201004/125696 Structure effects of NiS and Ni3S2 nanoparticles were investigated for their electrocatalytic activity in the hydrogen evolution reaction in both acid and alkaline media. Owing to the different atomic configurations and crystalline structures, there is a hydrogen adsorption energy difference, which induces a difference in the activity. From density functional theory calculations and experimental observations, the importance of designing an electrocatalyst with an appropriate atomic configuration is evident. English ROYAL SOC CHEMISTRY INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD MOS2 NANOPARTICLES EDGE SITES BASIS-SET OXIDATION CATALYSTS KINETICS METALS Structure dependent active sites of NixSy as electrocatalysts for hydrogen evolution reaction Article 10.1039/c4nr07648f 1 NANOSCALE, v.7, no.12, pp.5157 - 5163 NANOSCALE 7 12 5157 5163 scie scopus 000351372400010 2-s2.0-84924993406 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics Article INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD MOS2 NANOPARTICLES EDGE SITES BASIS-SET OXIDATION CATALYSTS KINETICS METALS fuel cell electrolysis hydrogen evolution NiS