BG-RESEARCH

International Publication Award Recipients

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First-principles investigation of the hydrogen evolution reaction on different surfaces of pyrites MnS2, FeS2, CoS2, NiS2
The authors theoretically investigated hydrogen evolution reaction (HER) on those XRD observed (100), (110), (111), and (210) surfaces of pyrite structure CoS2. Random structure searching method was employed in this work to thoroughly and less-biased identify the active sites for each considered surface. They also further explored the reaction for MnS2, FeS2, and NiS2, and analyzed the density of states.
Authors:
Ming-Hsiu Wu; Wan-Jou Chou; Jian-Syun Huang; Darwin B. Putungan; and Shi-Hsin Lin
Published in:
Physical Chemistry Chemical Physics, 2019, Issue No. 38
doi:
10.1039/C9CP03893K
Date awarded:
January 2021

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