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PNAS Plus Significance Statements
2018
Proceedings of the National Academy of Sciences of the United States of America
Determining the structure of water on metal oxide surfaces is a key step toward a molecular-level understanding of dissolution, corrosion, geochemistry, and catalysis, but hydrogen bonding and large, complex unit cells present a major challenge to modern theory. Here, we utilize state-of-the-art experimental techniques to guide a density functional theory (DFT)based search for the minimum-energy configurations of water on Fe 3 O 4 (001). A subsurface reconstruction dominates adsorption at all
doi:10.1073/pnas.ss11525
fatcat:4pbeb5inmrajfofc77lfasysbu