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- W1976140311 abstract "We present density functional calculations of ${mathrm{H}}_{2}mathrm{O}$ interacting with the (101) and (001) surfaces of ${mathrm{TiO}}_{2}$ anatase at various coverages $ensuremath{theta}$. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for $ensuremath{theta}ensuremath{le}0.5$, ${mathrm{H}}_{2}mathrm{O}$ is adsorbed dissociatively, with an adsorption energy $ensuremath{Delta}{H}_{mathrm{H},mathrm{OH}}ensuremath{sim}1.6mathrm{eV}$. At $ensuremath{theta}phantom{rule{0ex}{0ex}}=phantom{rule{0ex}{0ex}}1$, ${mathrm{H}}_{2}mathrm{O}$ can be adsorbed molecularly ( $ensuremath{Delta}{H}_{{mathrm{H}}_{2}mathrm{O}}phantom{rule{0ex}{0ex}}=phantom{rule{0ex}{0ex}}0.82mathrm{eV}/mathrm{molecule}$), but a state with half of the ${mathrm{H}}_{2}mathrm{O}$ adsorbed dissociatively and the other half H bonded in a ``second layer'' is energetically more favorable. These results are discussed in the context of the available experimental information." @default.
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- W1976140311 date "1998-10-05" @default.
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- W1976140311 title "Structure and Energetics of Water Adsorbed at<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Anatase (101) and (001) Surfaces" @default.
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- W1976140311 doi "https://doi.org/10.1103/physrevlett.81.2954" @default.
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