The interaction of water molecules with oxide surfaces is studied for increasing loadings from isolated molecules to loadings beyond one monolayer. The oxides considered are SiO2-bilayers supported on Mo, MgO(001), Al2O3(0001) Fe2O3(0001), Fe3O4(111). Issues addressed are the accuracy of the quantum chemical method applied, in particular of DFT+dispersion, the sampling of configurations for higher coverages, molecular vs. dissociative adsorption, and the identification of adsorption structures by comparison of observed and predicted vibrational spectra.

Metal oxide – water interface: Quantum chemical studies compared to experiment

2019 Spring National Meeting

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