[80] H₂S adsorption process on (0001) alpha-quartz SiO₂ surfaces

We theoretically study the H₂S adsorption process on (0001) α-quartz SiO₂ surfaces, which is the preconditioning process for the atomic layer deposition growth of metal sulfide materials. The surface structures of dense and fully hydroxylated (0001) α-quartz SiO₂ are energetically stable, but their reaction with a H₂S molecule is not so active, whereas the cleaved SiO₂ surface is chemically reactive to the dissociative adsorption of a H₂S molecule with an adsorption energy of –3.08 eV/molecule. On the cleaved surface, we confirm that adsorbed H₂S is dissociated into H and H-S fragments, and the energy barrier in this reaction process is computed as 0.042 eV.