Wanda Andreoni, François Gygi, et al.
Physical Review Letters
We study the adsorption of water on MgO surfaces with the Car-Parrinello method. Our simulation shows that an H2O molecule in the proximity of a perfect (001) surface is physisorbed. The binding energy is rather small and the molecule desorbs at modest temperatures. We also simulated a stepped surface. On this surface the dissociation of water proceeds very rapidly. Our simulation is the first of this kind and agrees with experimental evidence. © 1994 The American Physical Society.
Wanda Andreoni, François Gygi, et al.
Physical Review Letters
Jürg Hutter, Paolo Carloni, et al.
JACS
Mark Tuckerman, Kari Laasonen, et al.
Journal of Physical Chemistry
Marta Bon, Teodoro Laino, et al.
Journal of Physical Chemistry C