Computational chemistry study of solid and aqueous solution interface

Ugur Mart; Changho Jung; Michihisa Koyama; Momoji Kubo; Akira Miyamoto

doi:10.1016/j.apsusc.2004.09.169

Computational chemistry study of solid and aqueous solution interface

Ugur Mart, Changho Jung, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journal › Conference article › peer-review

10 Citations (Scopus)

Abstract

Ionic properties at the solid-aqueous solution interface are investigated to monitor their effects on the hydration behavior and adsorption mechanisms on a MgO(001) surface by means of computational chemistry methods using density functional theory and molecular dynamics calculations. Especially, the dynamic behavior and dissociative adsorption of water molecules on the MgO(001) surface in the aqueous solution were successfully simulated. The results revealed that the ionic properties, such as electronegativity and ionic sizes, play an important role on their hydration behavior and interaction with oxide surfaces. Especially, MgO surface was found to undergo the hydroxylation due to the dissociated H ⁺ and OH ^- ions.

Original language	English
Pages (from-to)	640-643
Number of pages	4
Journal	Applied Surface Science
Volume	244
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.09.169
Publication status	Published - May 15 2005
Externally published	Yes
Event	12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: Jun 21 2004 → Jun 25 2004

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Physics and Astronomy(all)
Surfaces, Coatings and Films
Chemistry(all)
Surfaces and Interfaces

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10.1016/j.apsusc.2004.09.169

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title = "Computational chemistry study of solid and aqueous solution interface",

abstract = " Ionic properties at the solid-aqueous solution interface are investigated to monitor their effects on the hydration behavior and adsorption mechanisms on a MgO(001) surface by means of computational chemistry methods using density functional theory and molecular dynamics calculations. Especially, the dynamic behavior and dissociative adsorption of water molecules on the MgO(001) surface in the aqueous solution were successfully simulated. The results revealed that the ionic properties, such as electronegativity and ionic sizes, play an important role on their hydration behavior and interaction with oxide surfaces. Especially, MgO surface was found to undergo the hydroxylation due to the dissociated H + and OH - ions.",

author = "Ugur Mart and Changho Jung and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",

year = "2005",

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doi = "10.1016/j.apsusc.2004.09.169",

language = "English",

volume = "244",

pages = "640--643",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

number = "1-4",

note = "12th International Conference on Solid Films and Surfaces ; Conference date: 21-06-2004 Through 25-06-2004",

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TY - JOUR

T1 - Computational chemistry study of solid and aqueous solution interface

AU - Mart, Ugur

AU - Jung, Changho

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

N2 - Ionic properties at the solid-aqueous solution interface are investigated to monitor their effects on the hydration behavior and adsorption mechanisms on a MgO(001) surface by means of computational chemistry methods using density functional theory and molecular dynamics calculations. Especially, the dynamic behavior and dissociative adsorption of water molecules on the MgO(001) surface in the aqueous solution were successfully simulated. The results revealed that the ionic properties, such as electronegativity and ionic sizes, play an important role on their hydration behavior and interaction with oxide surfaces. Especially, MgO surface was found to undergo the hydroxylation due to the dissociated H + and OH - ions.

AB - Ionic properties at the solid-aqueous solution interface are investigated to monitor their effects on the hydration behavior and adsorption mechanisms on a MgO(001) surface by means of computational chemistry methods using density functional theory and molecular dynamics calculations. Especially, the dynamic behavior and dissociative adsorption of water molecules on the MgO(001) surface in the aqueous solution were successfully simulated. The results revealed that the ionic properties, such as electronegativity and ionic sizes, play an important role on their hydration behavior and interaction with oxide surfaces. Especially, MgO surface was found to undergo the hydroxylation due to the dissociated H + and OH - ions.

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DO - 10.1016/j.apsusc.2004.09.169

M3 - Conference article

AN - SCOPUS:15844423876

SN - 0169-4332

VL - 244

SP - 640

EP - 643

JO - Applied Surface Science

JF - Applied Surface Science

IS - 1-4

T2 - 12th International Conference on Solid Films and Surfaces

Y2 - 21 June 2004 through 25 June 2004

ER -

Computational chemistry study of solid and aqueous solution interface

Abstract

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