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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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

id	todo:paper_07437463_v27_n6_p2411_Sanchez
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spelling	todo:paper_07437463_v27_n6_p2411_Sanchez2023-10-03T15:38:44Z Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface Sánchez, V.M. De La Llave, E. Scherlis, D.A. 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 Adsorption Formates Hydrogen Peroxide Methanol Particle Size Quantum Theory Surface Properties Titanium Water 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-liquid interface, which poses a serious challenge to standard ab initio methodologies as density functional theory (DFT). In this work we study the interaction of H2O, CH3OH, H2O2, and HCO2H with anatase (101) and rutile (110) surfaces in aqueous solution, employing a continuum solvation model in a DFT framework in periodic boundary conditions [J. Chem. Phys. 2009, 131, 174108 ]. Different adsorption configurations were analyzed, examining the effect of the first water monolayer explicitly included in the simulation. For water and methanol, molecular adsorption was found to be the most stable in the presence of the solvent, while for hydrogen peroxide the preferred configuration depended on the surface. The explicit inclusion of the first water monolayer turns out to be important since it may play a role in the stabilization of the adsorbates at the interface. In general, the slightly positive adsorption energy values obtained (with respect to water) suggest that CH3OH and H2O2 will poorly adsorb from an aqueous solution at the titania surface. Among the three species investigated other than water, the formic acid was the only one to exhibit a higher affinity for the surface than H2O. © 2011 American Chemical Society. Fil:Sánchez, V.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:De La Llave, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_07437463_v27_n6_p2411_Sanchez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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 Adsorption Formates Hydrogen Peroxide Methanol Particle Size Quantum Theory Surface Properties Titanium Water
spellingShingle	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 Adsorption Formates Hydrogen Peroxide Methanol Particle Size Quantum Theory Surface Properties Titanium Water Sánchez, V.M. De La Llave, E. Scherlis, D.A. Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
topic_facet	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 Adsorption Formates Hydrogen Peroxide Methanol Particle Size Quantum Theory Surface Properties Titanium Water
description	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-liquid interface, which poses a serious challenge to standard ab initio methodologies as density functional theory (DFT). In this work we study the interaction of H2O, CH3OH, H2O2, and HCO2H with anatase (101) and rutile (110) surfaces in aqueous solution, employing a continuum solvation model in a DFT framework in periodic boundary conditions [J. Chem. Phys. 2009, 131, 174108 ]. Different adsorption configurations were analyzed, examining the effect of the first water monolayer explicitly included in the simulation. For water and methanol, molecular adsorption was found to be the most stable in the presence of the solvent, while for hydrogen peroxide the preferred configuration depended on the surface. The explicit inclusion of the first water monolayer turns out to be important since it may play a role in the stabilization of the adsorbates at the interface. In general, the slightly positive adsorption energy values obtained (with respect to water) suggest that CH3OH and H2O2 will poorly adsorb from an aqueous solution at the titania surface. Among the three species investigated other than water, the formic acid was the only one to exhibit a higher affinity for the surface than H2O. © 2011 American Chemical Society.
format	JOUR
author	Sánchez, V.M. De La Llave, E. Scherlis, D.A.
author_facet	Sánchez, V.M. De La Llave, E. Scherlis, D.A.
author_sort	Sánchez, V.M.
title	Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
title_short	Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
title_full	Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
title_fullStr	Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
title_full_unstemmed	Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface
title_sort	adsorption of r-oh molecules on tio2 surfaces at the solid-liquid interface
url	http://hdl.handle.net/20.500.12110/paper_07437463_v27_n6_p2411_Sanchez
work_keys_str_mv	AT sanchezvm adsorptionofrohmoleculesontio2surfacesatthesolidliquidinterface AT delallavee adsorptionofrohmoleculesontio2surfacesatthesolidliquidinterface AT scherlisda adsorptionofrohmoleculesontio2surfacesatthesolidliquidinterface
_version_	1807314723161505792

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

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