1996
DOI: 10.1016/0039-6028(95)01252-4
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Abstract: First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H 2 O adsorption on the (110) surface of TiO 2 and SnO 2 . Full relaxation of all atomic positions is performed on slab systems with periodic boundary conditions, and the cases of full and half coverage are studied. Both molecular and dissociative (H 2 O → OH − + H + ) adsorption are treated, and allowance is made for relaxation of the adsorbed species to unsymmetrical… Show more

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Cited by 239 publications
(145 citation statements)
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“…Ab-inito static relaxations that compared the adsorption energy of water in an associated form, with the adsorption energy of dissociated water were performed [22]. Two dissociated configurations were trialed at monolayer coverage, both of which were found to be more energetically favourable than the associated state.…”
Section: Tio 2 (110)mentioning
confidence: 99%
“…Ab-inito static relaxations that compared the adsorption energy of water in an associated form, with the adsorption energy of dissociated water were performed [22]. Two dissociated configurations were trialed at monolayer coverage, both of which were found to be more energetically favourable than the associated state.…”
Section: Tio 2 (110)mentioning
confidence: 99%
“…It is supposed that placing adsorbates on both sides gives more accurate results since possible dipoles are eliminated. 59 However, calculations with adsorbates on both sides showed a difference in binding energy of less than 3.5 kJ/mol. Thus, it was concluded that precise values of the binding energy are yielded also when simulating adsorption only on one surface.…”
Section: Methodsmentioning
confidence: 99%
“…[36][37][38][39][40][41][42][43][44][45][46] It should be noted, however, that many of these simulations are based on structural models characterized by either point group or translational symmetry constraints. Semiempirical tight-binding studies based on cluster models by Goniakowski et al and Bredow et al show favorable dissociative adsorption at all coverages, [36][37][38] as do some early first-principles Hartree-Fock (HF) and density functional theory (DFT) studies.…”
Section: Introductionmentioning
confidence: 99%