Water Chemisorption and Reconstruction of the MgO Surface
mtrl-th
2009-10-28 v1 Materials Science
Abstract
The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab-initio total energy calculations which show that a chemisorption reaction involving a reconstruction to form a (111) hydroxyl surface is strongly preferred with Delta E = -90.2kJ/mol. We conclude that protonation stabilizes the otherwise unstable (111) surface and that this, not the bare (001), is the most stable surface of MgO under ambient conditions.
Keywords
Cite
@article{arxiv.mtrl-th/9508001,
title = {Water Chemisorption and Reconstruction of the MgO Surface},
author = {K. Refson and R. A. Wogelius and D. G. Fraser and M. C. Payne and M. H. Lee and V. Milman},
journal= {arXiv preprint arXiv:mtrl-th/9508001},
year = {2009}
}
Comments
RevTeX, 4 pages, 1 Encapsulated Postscript Figure