Journal ArticleDOI
Adsorption of O2 on TiO2(110): A theoretical study
Reads0
Chats0
TLDR
In this article, first-principles calculations are carried out with the objective of assigning a chemical identity to the variety of forms of molecular oxygen which are known to exist on a TiO2(110) surface.Abstract:
First-principles calculations are carried out with the objective of assigning a chemical identity to the variety of forms of molecular oxygen which are known to exist on a TiO2(110) surface. Six different geometries and spin configurations of O2 are shown to be stable in the bridging oxygen defect site. The relationship of these results to experimental observations is discussed.read more
Citations
More filters
Journal ArticleDOI
A surface science perspective on TiO2 photocatalysis
TL;DR: The field of surface science provides a unique approach to understand bulk, surface and interfacial phenomena occurring during TiO2 photocatalysis as mentioned in this paper, including photon absorption, charge transport and trapping, electron transfer dynamics, adsorbed state, mechanisms, poisons and promoters, and phase and form.
Journal ArticleDOI
Adsorption, diffusion, and dissociation of molecular oxygen at defected TiO2(110): a density functional theory study.
TL;DR: It is found that the presence of neighboring vacancies can strongly affect the ability of O2 to dissociate, and the implications of this in connection with diffusion of the bridging oxygen vacancies are discussed.
Journal ArticleDOI
Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO 2 ( 110 ) surface
TL;DR: In this article, first-principles density-functional calculations have been used to study the interaction of molecular oxygen with a partially reduced rutile surface, and the kinetic barriers for conversion between these states have also been calculated.
Journal ArticleDOI
Electronic structure of an isolated oxygen vacancy at the TiO2(110) surface
TL;DR: The electronic structure of the rutile surface after formation of an isolated oxygen vacancy has been studied with density functional (DF) calculations and TiO2 embedded clusters in this article, where restricted and unrestricted open shell wave functions have been analyzed in terms of atomic spin densities and Ti core level shifts.
Journal ArticleDOI
First-principles study of the interaction of oxygen with the SnO2(110) surface
J. Oviedo,M. J. Gillan +1 more
TL;DR: In this paper, it was shown that if the surface species formed by oxygen adsorption are restricted to be charge neutral, then oxygen cannot be exothermically adsorbed from the gas phase on the stoichiometric surface.
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
A New Mixing of Hartree-Fock and Local Density-Functional Theories
TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
Journal ArticleDOI
Photocatalysis on TiO2 Surfaces - Principles, Mechanisms, and Selected Results
TL;DR: In this article, the authors focus on interfacial processes and summarize some of the operating principles of heterogeneous photocatalysis systems, including the electron transfer and energy transfer processes in photocatalytic reactions.
Journal ArticleDOI
Vibrational frequency prediction using density functional theory
TL;DR: In this article, a comparison of several density functional methods for calculating vibrational frequencies is reported, including the local S-VWN (LSDA) functional, the non-local B-LYP and B-VNN functionals, and the hybrid B3-P86 functionals.