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Electrostatic cooperativity of hydroxyl groups at metal oxide surfaces
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Pacific Northwest National Laboratory, Richland Washington, USA .
2009 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, no 38, 16568-16570 p.Article in journal (Refereed) Published
Abstract [en]

The O−H bond distribution of hydroxyl groups at the {110} goethite (α-FeOOH) surface was investigated by molecular dynamics. This distribution was strongly affected by electrostatic interactions with neighboring oxo and hydroxo groups. The effects of proton surface loading, simulated by emplacing two protons at different distances of separation, were diverse and generated several sets of O−H bond distributions. DFT calculations of a representative molecular cluster were also carried out to demonstrate the impact of these effects on the orientation of oxygen lone pairs in neighboring oxo groups. These effects should have strong repercussions on O−H stretching vibrations of metal oxide surfaces.

Place, publisher, year, edition, pages
American Chemical Society Publications , 2009. Vol. 113, no 38, 16568-16570 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-26371DOI: 10.1021/jp906124aOAI: oai:DiVA.org:umu-26371DiVA: diva2:242165
Available from: 2009-10-07 Created: 2009-10-07 Last updated: 2012-04-11Bibliographically approved

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Boily, Jean-Francois

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