Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface

Jun-Hyung Cho, Jung Mee Park, Kwang S. Kim

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The adsorption of water on the MgO(001) surface is studied by using density-functional theory calculations within the generalized gradient approximation. Our calculations show that coupled three and four water molecules are partly dissociated, indicating that the intermolecular hydrogen bonding plays an important role in water dissociation on MgO(001). Especially, four water molecules are found to be significantly stabilized due to the increase in the number of the intermolecular hydrogen bonds. This hydrogen-bonding unit can explain experimental observations of the c(4 × 2) phase and its transition to the p(3 × 2) phase composed of three water molecules.

Original languageEnglish
Pages (from-to)9981-9984
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume62
Issue number15
DOIs
StatePublished - 2000 Oct 15

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Hydrogen bonds
dissociation
Water
hydrogen
water
Molecules
molecules
Density functional theory
hydrogen bonds
density functional theory
Adsorption
gradients
adsorption
approximation

Cite this

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Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface. / Cho, Jun-Hyung; Park, Jung Mee; Kim, Kwang S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 62, No. 15, 15.10.2000, p. 9981-9984.

Research output: Contribution to journalArticle

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N2 - The adsorption of water on the MgO(001) surface is studied by using density-functional theory calculations within the generalized gradient approximation. Our calculations show that coupled three and four water molecules are partly dissociated, indicating that the intermolecular hydrogen bonding plays an important role in water dissociation on MgO(001). Especially, four water molecules are found to be significantly stabilized due to the increase in the number of the intermolecular hydrogen bonds. This hydrogen-bonding unit can explain experimental observations of the c(4 × 2) phase and its transition to the p(3 × 2) phase composed of three water molecules.

AB - The adsorption of water on the MgO(001) surface is studied by using density-functional theory calculations within the generalized gradient approximation. Our calculations show that coupled three and four water molecules are partly dissociated, indicating that the intermolecular hydrogen bonding plays an important role in water dissociation on MgO(001). Especially, four water molecules are found to be significantly stabilized due to the increase in the number of the intermolecular hydrogen bonds. This hydrogen-bonding unit can explain experimental observations of the c(4 × 2) phase and its transition to the p(3 × 2) phase composed of three water molecules.

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