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Density functional theory was used to investigate the adsorption of H 2 S and H/HS, H/H/S on Cu(100). The pathways and transition states of H 2 S dissociation were also studied. Results show that H 2 S prefers the top site, while H, S and HS prefer the hollow site during the adsorption process. H 2 S, HS and S can chemisorb on Cu(100) through the SCu bond due to the...
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