Adsorption properties versus oxidation states of rutile TiO2(110)

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Adsorption properties versus oxidation states of rutile TiO2(110). / Martinez, Umberto; Hammer, Bjørk.

In: Journal of Chemical Physics, Vol. 134, No. 19, 18.05.2011, p. 194703.

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Martinez, U & Hammer, B 2011, 'Adsorption properties versus oxidation states of rutile TiO2(110)', Journal of Chemical Physics, vol. 134, no. 19, pp. 194703. https://doi.org/10.1063/1.3589861

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Martinez, Umberto ; Hammer, Bjørk. / Adsorption properties versus oxidation states of rutile TiO2(110). In: Journal of Chemical Physics. 2011 ; Vol. 134, No. 19. pp. 194703.

Bibtex

@article{38e532298c65417baa2acecf5aa80653,
title = "Adsorption properties versus oxidation states of rutile TiO2(110)",
abstract = "Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore, negatively or positively charged species are expected. In particular, we have found that a charge transfer process from or to the surface always occurs for highly electronegative or highly electropositive species, respectively. For atoms or molecules with intermediate electron affinity, the direction of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption event. In this work we have analyzed in details these mechanisms and we have also established a direct correlation between the enhanced binding energy of the adsorbates and the induced gap states",
author = "Umberto Martinez and Bj{\o}rk Hammer",
year = "2011",
month = "5",
day = "18",
doi = "10.1063/1.3589861",
language = "English",
volume = "134",
pages = "194703",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "19",

}

RIS

TY - JOUR

T1 - Adsorption properties versus oxidation states of rutile TiO2(110)

AU - Martinez, Umberto

AU - Hammer, Bjørk

PY - 2011/5/18

Y1 - 2011/5/18

N2 - Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore, negatively or positively charged species are expected. In particular, we have found that a charge transfer process from or to the surface always occurs for highly electronegative or highly electropositive species, respectively. For atoms or molecules with intermediate electron affinity, the direction of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption event. In this work we have analyzed in details these mechanisms and we have also established a direct correlation between the enhanced binding energy of the adsorbates and the induced gap states

AB - Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore, negatively or positively charged species are expected. In particular, we have found that a charge transfer process from or to the surface always occurs for highly electronegative or highly electropositive species, respectively. For atoms or molecules with intermediate electron affinity, the direction of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption event. In this work we have analyzed in details these mechanisms and we have also established a direct correlation between the enhanced binding energy of the adsorbates and the induced gap states

U2 - 10.1063/1.3589861

DO - 10.1063/1.3589861

M3 - Journal article

VL - 134

SP - 194703

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 19

ER -