Abstract
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.
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