Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface

The exploration of TiO2 surface reactivity from first-principles calculations has been almost always limited to the gas phase, even though most of the chemically relevant applications of this interface involve the solid-liquid boundary. The reason for this limitation is the complexity of the solid-l...

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Detalles Bibliográficos
Autores principales: Sánchez, V.M., De La Llave, E., Scherlis, D.A.
Formato: JOUR
Materias:
Ab initio methodology
Adsorption energies
Aqueous solutions
Continuum solvation models
First-principles calculation
Gasphase
Molecular adsorption
Periodic boundary conditions
Solid-liquid boundary
Solid-liquid interfaces
Surface reactivity
TiO
Titania surfaces
Water monolayers
Adsorption
Calculations
Density functional theory
Formic acid
Hydrogen peroxide
Methanol
Monolayers
Oxide minerals
Reaction kinetics
Solutions
Titanium dioxide
Phase interfaces
formic acid
formic acid derivative
hydrogen peroxide
methanol
titanium
titanium dioxide
water
adsorption
article
chemistry
particle size
quantum theory
surface property
Formates
Hydrogen Peroxide
Particle Size
Quantum Theory
Surface Properties
Titanium
Water
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_07437463_v27_n6_p2411_Sanchez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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