Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'

Language

English

Abstract

The adsorption of methylphosphonic acid (MPA, formula CH 3-PO 3H 2) on ZnO(10-10) surfaces has been investigated by first-principles density-functional total energy calculations. We show that substrate mediated interactions between co-adsorbates can significantly affect the binding energy of MPA on the ZnO surface, which leads to a preferential molecular dimer assembly along the polar [0001] direction (i.e. along the Zn-O dimer direction). We propose that this is caused by a local charge compensation mechanism due to the relaxation of the ZnO surface and suggest that this concept can be applied to other adsorbates on metal oxide surfaces with metal-oxygen dimers. © 2011 Elsevier B.V. All rights reserved.

Keywords

Density-functional theory (DFT), Phosphonic acid, Zinc oxide (ZnO)

Publication Date

2012

Source Publication Title

Surface Science

Volume

606

Issue

4-3

Start Page

289

End Page

292

Publisher

Elsevier

DOI

10.1016/j.susc.2011.10.006

Link to Publisher's Edition

http://dx.doi.org/10.1016/j.susc.2011.10.006

ISSN (print)

00396028

This document is currently not available here.

Share

COinS