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Structural and electronic properties of Si termination, O-middle termination, and O-rich terminations of a quartz (001) surface as well as water molecule adsorption on it were simulated by means of density functional theory (DFT). Calculated results show that the O-middle termination exposing a single oxygen atom on the surface is the most stable model of quartz (001) surface, with the lowest surface energy at 1.969 J·m−2, followed by the O-rich termination and Si termination at 2.892 J·m−2 and 2.896 J·m−2, respectively. The surface properties of different terminations mainly depend on the surface-exposed silicon and oxygen atoms, as almost all the contributions to the Fermi level (EF) in density of states (DOS) are offered by the surface-exposed atoms, especially the O2p state. In the molecular adsorption model, H2O prefers to adsorb on the surface Si and O atoms, mainly via O1–H1 bond at 1.259 A and Si1–Ow at 1.970 A by Van der Waals force and weak hydrogen bond with an adsorption energy of −57.89 kJ·mol−1. In the dissociative adsorption model, the O-middle termination is hydroxylated after adsorption, generating two new Si–OH silanol groups on the surface and forming the OwH2···O4 hydrogen bond at a length of 2.690 A, along with a large adsorption energy of −99.37 kJ·mol−1. These variations in the presence of H2O may have a great influence on the subsequent interfacial reactions on the quartz surface.

minerals

Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study