AB INITIO CALCULATIONS OF THE ADSORPTION AND DISSOCIATION BEHAVIOUR
OF HCL MOLECULES ON THE MGO (100) SURFACE
This is a
poster I presented at the
DFT 2001 conference at the
Royal Institution of Great Britain in London, which, with small changes,
developed from a
talk I gave previously at the
13th International
Surface Science Conference at University College London.
The subject of the project in question is the adsorption behaviour of
hydrochloric acid molecules [HCl] on Magnesium Oxide surfaces [MgO(001)],
a process which for example plays a role in the cleaning of flue gases.
In this case, one is trying to get rid of the HCl but it might also just be
desirable to have it on the surface to provoke interesting chemical
reactions...
abstract