کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5423669 | 1395798 | 2009 | 8 صفحه PDF | دانلود رایگان |
We present calculations of the desorption rate of water molecules from MgO(0 0 1) at a range of coverages θ and temperatures T. Our aim is to demonstrate that this can be done without making uncontrollable statistical mechanical approximations, and we achieve this by using the potential of mean force method reported previously. As in our earlier work on desorption of isolated molecules, we use a classical interaction model. We find that correlations between adsorbed molecules greatly increase the simulation time needed to obtain good statistical accuracy, compared with the isolated molecule. The activation energy for desorption varies significantly with coverage. The calculations also yield the chemical potential of adsorbed molecules as a function of θ and T, from which we can deduce the critical temperature and coverage for phase separation of adsorbed molecules.
Journal: Surface Science - Volume 603, Issue 14, 15 July 2009, Pages 2171-2178