Force Field for Water over Pt(111): Development, Assessment, and Comparison.
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DOI: 10.1021/acs.jctc.7b01177
Abstract: Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform… read more here.
Keywords: water; surface; force field; water 111 ... See more keywords
Interactions of Water with the (111) and (100) Surfaces of Ceria
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b08150
Abstract: This density functional theory study compares water adsorption on the ceria (111) and (100) surfaces. In the absence of water, the (111) surface is more stable than the polar (100) surface, but at higher water… read more here.
Keywords: water; surface; water 111; 111 100 ... See more keywords