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Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory

Article

Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory

Branda, Maria Marta et al · American Chemical Society · 2011 · ISSN 3716-3721

The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict ...

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Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface

Article

Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface

Sanchez, Veronica Muriel et al · American Chemical Society · 2011 · ISSN 2411-2419

The exploration of TiO2 surface reactivity from first-principles calculations has been almost always limited to the gas phase, even though most of the chemically relevant applications of this interface involve the solid-...

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Acceso abiertoRuta libre sin proxy. Acceso recomendado cuando no hay suscripción activa.

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