https://www.selleckchem.com/pr....oducts/bay1251152.ht
Using density functional theory methods, H2O dissociation was investigated on the Ni(111), Ni(10, and Ni(11 surfaces. H and O atom as well as OH species adsorb stably at the high coordination sites. While on the Ni(11 surface, the OH species prefers at the twofold short bridge site because the adsorption on the fourfold hollow site is less feasible due to the increased distances between the nickel atoms. The amount of charge transfer is related to the adsorption stability. The more charge transfer, the more stable the adsorptio
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