Abstract
An embedded-cluster approximation is adopted for simulating the heterolytic dissociation of hydrogen at two intrinsic defects on the (001) surface of magnesium oxide: the isolated anion vacancy, and the “tub” divacancy. The dissociation process is shown to be critically dependent on the structure of the electrostatic field at the surface both as concerns energetics and final configuration.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Coluccia, S., Boccuzzi, F., Ghiotti, G. and Morterra, C. (1982) Infrared Study of Hydrogen Adsorption on MgO, CaO and SrO, J. Chem. Soc., Farad. Trans. I 78, 2111–2119.
Ito, T., Watanabe, T., Tashiro, T., Toi, K. (1989) Reaction of preadsorbed Methane with Oxygen over Magnesium Oxide at low Temperatures, J. Chem. Soc., Farad. Trans. I 85, 2381–2395.
Hutchings, G.J., Woodhouse, J.R. and Scurrell, M.S. (1989) Partial oxidation of Methane over Oxide Catalysts, J. Chem. Soc., Farad. Trans. I 85, 2507–2523.
D’Ercole, A., Giamello, E. and Pisani, C. (1999) Embedde-Cluster Study of Hydrogen Interaction with an Oxygen Vacancy at the Magnesium Oxide Surface, J. Phys. Chem. 103, 3872–3876.
D’Ercole, A. and Pisani. C. (1999) Ab-initio Study of Hydrogen Dissociation at a Surface Divacancy on the (001) MgO Surface, J. Chem. Phys. 111, 9743–9753.
Paganini, M.C., Chiesa, M., Giamello, E., Coluccia, S., Martra, G., Murphy, D.M. and Pacchioni, G. (1999) Colour Centres at the Surface of Alkali-Earth Oxides. A new Hypothesis on the Location of Surface Electron Traps, Surf. Sci. 421, 246–262.
Pisani, C. (1993) Embedded-Cluster Techniques for the QuaIitum-Mechanical Study of Surface Reactivity, J. Molec. Catal. 82, 229–252.
Pisani, C., Birkenheuer, U., Corà, F., Nada, R. and Casassa, S. (1996) EMBED96 User’s manual, Università di Torino, Torino.
Ojamäe, L. and Pisani, C. (1958) Theoretical Characterization of Divacancies at the Surface and in Bulk MgO, J. Chem. Phys. 109, 10984–10995.
Dovesi, R., Sanders, V.R., Roetti, C., Causà, M. and Harrison, N.M. (1998) CRYSTAL58 User’s manual, Università di Torino, Torino.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2000 Kluwer Academic Publishers
About this chapter
Cite this chapter
Pisani, C., D’ercole, A. (2000). Electrostatic Effects in the Heterolytic Dissociation of Hydrogen at Magnesium Oxide. In: Maruani, J., Minot, C., McWeeny, R., Smeyers, Y.G., Wilson, S. (eds) New Trends in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 7. Springer, Dordrecht. https://doi.org/10.1007/0-306-46950-2_14
Download citation
DOI: https://doi.org/10.1007/0-306-46950-2_14
Publisher Name: Springer, Dordrecht
Print ISBN: 978-0-7923-6709-3
Online ISBN: 978-0-306-46950-3
eBook Packages: Springer Book Archive