| H2S adsorption process on (0001) α-quartz SiO2 surfaces | |||||
| 작성자 | 김** | 작성일 | 2019-07-29 | 조회수 | 80 |
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Journal Article published 21 Sep 2018 in Journal of Applied Physics volume 124 issue 11 on page 115301
Research funded by National Research Foundation of Korea (NRF-2017R1D1A1B03030356NRF- 2014M3A7B40493672009-0093818)
AbstractWe 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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