  Boron doped diamond is extensively studied for its use in tribological and
electrochemical applications due to its remarkable physical and chemical
properties. However, ambient conditions play a major role to its
macroscopically observed behavior. In this study, the fundamental interactions
between the low Miller index (001), (110) and (111) B-doped diamond surfaces
with H2O, H2 and O2 molecules, which are commonly present in ambient air and
commonly involved in electrochemical reactions, are investi-gated by means of
ab initio simulations. The results are presented in close comparison with
previous studies on undoped diamond surfaces to reveal the impact of B on the
adsorption properties. It is demonstrated that the B dopant is preferably
incorporated on the topmost carbon layer and enhances the physisorption of H2O
by forming a dative bond with O, while, in some cases, it can weaken the
ad-sorption of O2, compared to the undoped diamond. Moreover, a noticeable
displacement of the surface atoms attached to the fragment of the dissociated
H2O and O2 molecules was observed, which can be associated to the first stage
of wear at the atomistic level. These qualitative and quantitative results aim
to provide useful insight towards the development of improved protective
coatings and electrochemical devices.
