Adsorption
of the single water molecule on the α-quartz (001) surface with
and without the presence of Na
+
, Mg
2+
and Ca
2+
was analyzed utilizing the density functional theory method.
Our results demonstrate that the optimal adsorption configuration
of the single water molecule on the α-quartz (001) surface lies
in the bridge being configured with two formed hydrogen bonds. These
were Os–Hw and Hs–Ow (s and w represent, respectively,
surface and water molecules), while the main hydrogen bond is Hw–Os.
Furthermore, the corresponding adsorption energy was ∼−72.60
kJ/mol. In this study, the presence of metal ions helped to deflect
the spatial position of the water molecule, and the distance between
Ow and Hs was altered significantly. Furthermore, the charge transfer
between the interacting atoms increased in the presence of metal ions,
wherein the effects of Ca
2+
and Na
+
proved to
be significant compared to Mg
2+
. Finally, it emerged that
metal ions interacted with the water molecule and were subsequently
adsorbed on the α-quartz (001) surface. This occurred due to
the electrostatic attraction, consequently impacting the hydration
characteristics of the quartz surface.