Reactivity of a reduced metal oxide surface: hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO2()

Ménétrey, M.; Markovits, Alexis; Minot, Christian

doi:10.1016/s0039-6028(02)02464-0

Cited by 167 publications

(132 citation statements)

References 58 publications

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“…Conclusively, it has been made clear that the symmetry-breaking induced by the interactions between adsorbates benefits the system energetically. Although the symmetry effects discussed above are quite crucial, they have not been described in detail in previous studies 34,[42][43][44][45][46][47][48]66,100 . 78 are shown for relaxed geometries in two-molecule adsorption.…”

Section: Appendix B: Effect Of Symmetry Constraintsmentioning

confidence: 97%

“…[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%

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Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Section: Appendix B: Effect Of Symmetry Constraintsmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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“…Specifically, once reductive gas reaches TiO 2 surface, its molecules interact directly with pre-adsorbed oxygen rather than surface atoms of TiO 2 , which gives rise to oxidation reaction on surface and thus resistance change, i.e., sensitivity. In this sense, gas-sensing properties of TiO 2 are generally governed by the chemisorbed surface oxygen, 12) thereby making a fundamental understanding of the pre-adsorbed oxygen and how it interacts with TiO 2 on surface timely and relevant. Surprisingly, considering its central importance for many functional applications such as gas sensors, there have been few experimental or theoretical studies of the interaction between chemisorbed oxygen and TiO 2 surface especially from electronic point of view.…”

Section: Introductionmentioning

confidence: 99%

Oxygen Adsorption on Anatase TiO<SUB>2</SUB> (101) and (001) Surfaces from First Principles

et al. 2010

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The structural, adsorptive, and electronic properties of oxygen adsorption on anatase TiO 2 are investigated by first-principles calculations with special focus on two experimentally confirmed surfaces. We find that compared with (101) surface, the (001) surface exhibits lower oxygen adsorption energy, reduced band gap, and larger charge transfer, thereby holding the potential for the improvement of sensitivity to reductive gases. Moreover, the (001) surface is found to be more active in oxygen adsorption. These findings render a careful synthesis of anatase TiO 2 crystals so as to form, to the largest extent, the (001) surface primarily important for further improving gas-sensing properties of TiO 2 -based sensors.

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“…Reliable description of the electronic structure of rutile-type compounds has been achieved by means of density functional theory (DFT) periodic calculations. Although the electronic properties of bulk and surfaces of the end-members oxides TiO 2 [28][29][30][31][32] and SnO 2 [33][34][35][36][37][38] have been extensively studied in the literature, no periodic first-principles study has been done for the Sn x Ti 1−x O 2 system. Here we report a DFT periodic study on selected compositions of Sn x Ti 1−x O 2 solid solution.…”

Section: Introductionmentioning

confidence: 99%

Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

et al. 2003

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The structural and electronic properties of selected compositions of Sn x Ti 1−x O 2 solid solutions (x = 0, 1/24, 1/16, 1/12, 1/8, 1/6, 1/4, 1/2, 3/4, 5/6, 7/8, 11/12, 15/16, 23/24 and 1) were investigated by means of periodic density functional theory (DFT) calculations at B3LYP level. The calculations show that the corresponding lattice parameters vary non-linearly with composition, supporting positive deviations from Vegard's law in the Sn x Ti 1−x O 2 system. Our results also account for the fact that chemical decomposition in Sn x Ti 1−x O 2 system is dominated by composition fluctuations along [0 0 1] direction. A nearly continuous evolution of the direct band gap and the Fermi level with the growing value of x is predicted. Ti 3d states dominate the lower portion of the conduction band of Sn x Ti 1−x O 2 solid solutions. Sn substitution for Ti in TiO 2 increases the oxidation-reduction potential of the oxide as well as it renders the lowest energy transition to be indirect. These two effects can be the key factors controlling the rate for the photogenerated electron-hole recombination. These theoretical results are capable to explain the enhancement of photoactivity in Sn x Ti 1−x O 2 solid solutions.

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Reactivity of a reduced metal oxide surface: hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO2()

Cited by 167 publications

References 58 publications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Oxygen Adsorption on Anatase TiO<SUB>2</SUB> (101) and (001) Surfaces from First Principles

Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

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