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
more » ... verages. An ordered array of partially dissociated water agglomerates form at low coverage, and these serve to anchor a hydrogenbonded network. We argue that similar behavior will occur whenever a surface presents a well-spaced array of active sites for dissociation. Given the propensity of metal oxides to undergo surface reconstructions, this is likely often. (See pp. E5642-E5650.) Simultaneous cancer and tumor microenvironment subtyping using confocal infrared microscopy for all-digital molecular histopathology
doi:10.1073/pnas.ss11525 fatcat:4pbeb5inmrajfofc77lfasysbu