Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

The adsorption of methanol on a magnesium oxide (1 0 0) surface was analysed using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree-Fock approach with different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Branda, M.M., Peralta, J.E., Castellani, N.J., Contreras, R.H.
Formato: JOUR
Materias:
Ab initio quantum chemical methods and calculations
Alcohols
Catalysis
Magnesium oxides
Physical adsorption
Adsorption
Charge transfer
Hydrogen bonds
Magnesia
Methanol
Negative ions
Oxygen
Substrates
Surface chemistry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00396028_v504_n_p235_Branda
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00396028_v504_n_p235_Branda
record_format dspace
spelling todo:paper_00396028_v504_n_p235_Branda2023-10-03T14:49:51Z Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide Branda, M.M. Peralta, J.E. Castellani, N.J. Contreras, R.H. Ab initio quantum chemical methods and calculations Alcohols Catalysis Magnesium oxides Physical adsorption Adsorption Catalysis Charge transfer Hydrogen bonds Magnesia Methanol Negative ions Oxygen Substrates Physical adsorption Surface chemistry The adsorption of methanol on a magnesium oxide (1 0 0) surface was analysed using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree-Fock approach with different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using the natural bond orbitals method. It was found that a H-bond type interaction is present between a surface oxygen anion and the hydrogen belonging to the methanol hydroxyl group. This interaction produced a weakening of the O-H methanol bond. © 2002 Elsevier Science B.V. All rights reserved. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. 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_00396028_v504_n_p235_Branda
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 quantum chemical methods and calculations
Alcohols
Catalysis
Magnesium oxides
Physical adsorption
Adsorption
Catalysis
Charge transfer
Hydrogen bonds
Magnesia
Methanol
Negative ions
Oxygen
Substrates
Physical adsorption
Surface chemistry
spellingShingle Ab initio quantum chemical methods and calculations
Alcohols
Catalysis
Magnesium oxides
Physical adsorption
Adsorption
Catalysis
Charge transfer
Hydrogen bonds
Magnesia
Methanol
Negative ions
Oxygen
Substrates
Physical adsorption
Surface chemistry
Branda, M.M.
Peralta, J.E.
Castellani, N.J.
Contreras, R.H.
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
topic_facet Ab initio quantum chemical methods and calculations
Alcohols
Catalysis
Magnesium oxides
Physical adsorption
Adsorption
Catalysis
Charge transfer
Hydrogen bonds
Magnesia
Methanol
Negative ions
Oxygen
Substrates
Physical adsorption
Surface chemistry
description The adsorption of methanol on a magnesium oxide (1 0 0) surface was analysed using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree-Fock approach with different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using the natural bond orbitals method. It was found that a H-bond type interaction is present between a surface oxygen anion and the hydrogen belonging to the methanol hydroxyl group. This interaction produced a weakening of the O-H methanol bond. © 2002 Elsevier Science B.V. All rights reserved.
format JOUR
author Branda, M.M.
Peralta, J.E.
Castellani, N.J.
Contreras, R.H.
author_facet Branda, M.M.
Peralta, J.E.
Castellani, N.J.
Contreras, R.H.
author_sort Branda, M.M.
title Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
title_short Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
title_full Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
title_fullStr Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
title_full_unstemmed Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
title_sort theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
url http://hdl.handle.net/20.500.12110/paper_00396028_v504_n_p235_Branda
work_keys_str_mv AT brandamm theoreticalstudyofchargetransferinteractionsinmethanoladsorbedonmagnesiumoxide
AT peraltaje theoreticalstudyofchargetransferinteractionsinmethanoladsorbedonmagnesiumoxide
AT castellaninj theoreticalstudyofchargetransferinteractionsinmethanoladsorbedonmagnesiumoxide
AT contrerasrh theoreticalstudyofchargetransferinteractionsinmethanoladsorbedonmagnesiumoxide
_version_ 1782027130378387456

Ejemplares similares