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

M. M. Branda; J. E. Peralta; N. J. Castellani; R. H. Contreras

doi:10.1016/S0039-6028(02)01102-0

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

M. M. Branda, J. E. Peralta, N. J. Castellani, R. H. Contreras

Physics

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	235-243
Number of pages	9
Journal	Surface Science
Volume	504
DOIs	https://doi.org/10.1016/S0039-6028(02)01102-0
State	Published - Apr 20 2002

Keywords

Ab initio quantum chemical methods and calculations
Alcohols
Catalysis
Magnesium oxides
Physical adsorption

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10.1016/S0039-6028(02)01102-0

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title = "Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide",

abstract = "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.",

keywords = "Ab initio quantum chemical methods and calculations, Alcohols, Catalysis, Magnesium oxides, Physical adsorption",

author = "Branda, {M. M.} and Peralta, {J. E.} and Castellani, {N. J.} and Contreras, {R. H.}",

note = "Funding Information: Financial support from CONICET, UBACyT, UNS and ANPCyT (# 604) is gratefully acknowledged.",

year = "2002",

month = apr,

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doi = "10.1016/S0039-6028(02)01102-0",

language = "English",

volume = "504",

pages = "235--243",

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TY - JOUR

T1 - Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

AU - Branda, M. M.

AU - Peralta, J. E.

AU - Castellani, N. J.

AU - Contreras, R. H.

N1 - Funding Information: Financial support from CONICET, UBACyT, UNS and ANPCyT (# 604) is gratefully acknowledged.

PY - 2002/4/20

Y1 - 2002/4/20

N2 - 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.

AB - 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.

KW - Ab initio quantum chemical methods and calculations

KW - Alcohols

KW - Catalysis

KW - Magnesium oxides

KW - Physical adsorption

UR - http://www.scopus.com/inward/record.url?scp=0037140028&partnerID=8YFLogxK

U2 - 10.1016/S0039-6028(02)01102-0

DO - 10.1016/S0039-6028(02)01102-0

M3 - Article

AN - SCOPUS:0037140028

SN - 0039-6028

VL - 504

SP - 235

EP - 243

JO - Surface Science

JF - Surface Science

ER -

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

Abstract

Keywords

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