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Water Adsorption and Dissociation on BaTiO3 Single-Crystal Surfaces
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. University of Science and Technology Beijing, China.ORCID iD: 0000-0001-7321-8594
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 29, 15910-15918 p.Article in journal (Refereed) Published
Abstract [en]

Experimental and theoretical studies of water-molecule adsorption on BaTiO3 single-crystal surfaces are presented in this paper. The Fourier transform infrared spectrum shows that there are three types of energy-nonequivalent active modes for water-molecule adsorption on the in-plane-polarized BaTiO3(100) surface. The X-ray photoelectron spectroscopic results illustrate hydroxyl group on the surface, thereby indicating that the adsorbed water molecules are dissociated. The first-principles calculations of the 1/4-, 1/2-, and 1-monolayer water coverage demonstrate that H bonds are formed between the hydrogen of water and the surface oxygen of BaTiO3 and between the hydrogen of hydroxyl and the surface oxygen of BaTiO3, and the difference in the water adsorption behavior on the BaO- and TiO2-terminated surfaces. The calculation results are in good agreement with the experimental observations.

Place, publisher, year, edition, pages
2014. Vol. 118, no 29, 15910-15918 p.
Keyword [en]
Barium-Titanate, Humidity, XPS
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-149503DOI: 10.1021/jp5051386ISI: 000339540700039ScopusID: 2-s2.0-84904994747OAI: diva2:740007

QC 20140822

Available from: 2014-08-22 Created: 2014-08-22 Last updated: 2014-08-22Bibliographically approved

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