(Q60661428)

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The adsorption and dissociation of ROH molecules on TiO2(110)

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title

The adsorption and dissociation of ROH molecules on TiO2(110) (English)

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G Kresse

2

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author name string

S.P Bates

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1

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M.J Gillan

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3

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publication date

July 1998

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published in

Surface Science

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volume

409

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issue

2

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page(s)

336-349

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cites work

First-principles calculations of the energetics of stoichiometric TiO2 surfaces

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Electronic and geometrical structure of rutile surfaces

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First-principles spin-polarized calculations on the reduced and reconstructedTiO2(110) surface

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A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

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Structural effects on the adsorption of alcohols on titanium dioxides

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First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

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Ab initio simulation of molecular processes on oxide surfaces

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Adsorption of Methanol on TiO2(110): A First-Principles Investigation

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Water chemisorption and reconstruction of the MgO surface

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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

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Ab initiomolecular dynamics for liquid metals

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Periodic boundary conditions in ab initio calculations

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DOI

10.1016/S0039-6028(98)00278-7

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(Q60661428)

The adsorption and dissociation of ROH molecules on TiO2(110)

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