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Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Department of Mechanical and Nuclear Engineering, Penn State University, USA.
Materials and Process Simulation Center (MSC), California Institute of Technology, USA.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
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2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 17, 8573-8579 p.Article in journal (Refereed) Published
Abstract [en]

The hydroxylation structural features of the first adsorption layer and its connection to proton transfer reactivity has been studied for the ZnO–liquid water interface at room temperature. Molecular Dynamics simulations employing the ReaxFF forcefield were performed for water on seven ZnO surfaces with varying step concentration. At higher water coverage a higher level of hydroxylation was found, in agreement with previous experimental results. We have also calculated the free energy barrier for transferring a proton to the surface, showing that stepped surfaces stabilizes the hydroxylated state and decreases the water dissociation barrier. On highly stepped surfaces the barrier is only 2 kJ/mol or smaller. Outside the first adsorption layer no dissociation events were observed during almost 100 ns of simulation time; this indicates that these reactions are much more likely if catalysed by the metal oxide surface. Also, when exposed to a vacuum, the less stepped surfaces stabilizes adsorption beyond monolayer coverage.

Place, publisher, year, edition, pages
American Chemical Society , 2011. Vol. 115, no 17, 8573-8579 p.
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-129298DOI: 10.1021/jp106144pISI: 000289824200015OAI: oai:DiVA.org:uu-129298DiVA: diva2:338955
Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Raymand, DavidHermansson, KerstiSpångberg, Daniel

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