Despite extensive experimental and computational research on rutile (TiO2) and isostructural cassiterite (SnO2), as naturally-occurring minerals, important industrial materials, catalytic semiconductors and gas sensors, the structure and dynamics of sorbed water on the dominant 110 crystal surfaces of these phases remains controversial. The diffusional dynamics, degree of dissociation and sorption energy of water, and its role in stabilizing these phases as nanoparticles, are currently under question by a wide range of researchers using advanced computational and experimental approaches.  New neutron scattering, dispersion-corrected DFT computations and more accurate many body computational approaches reinforce our previous studies, which indicate translational diffusion in the highly-structured interfacial water layers that are grossly different from bulk water, significant dissociation of first-layer water on both surfaces, and an inherently stronger interaction of first layer water with cassiterite (SnO2) than rutile (TiO2) surfaces, which appears to contradict very recent calorimetric studies of hydrated nanoparticles of these phases.

Structure and dynamics of the first few layers of water on rutile-structured TiO<sub>?2</sub>? and SnO<sub>?2</sub>? (110) surfaces of bulk crystals and nanoparticles: Progress and controversy

245th National Meeting (2013)

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Structure and dynamics of the first few layers of water on rutile-structured TiO?2? and SnO?2? (110) surfaces of bulk crystals and nanoparticles: Progress and controversy

Structure and dynamics of the first few layers of water on rutile-structured TiO_?2? and SnO_?2? (110) surfaces of bulk crystals and nanoparticles: Progress and controversy