First-principles of H₂S adsorption and dissociation on metal surfaces
Density functional theory calculations were employed to investigate the molecular and dissociative adsorption of H₂S on the closed packed surfaces of a number of important noble metals (Ag(111), Au(ll1) and (u(111)) and transition metals (Ir(ll1), Ni(111), Pd(111) and Pt(111)), Energy minima corresponding to adsorbed states were identified with H2S binding preferentially at the top sites. The adsorption of other 5 moieties (SH and S) was also examined. SH and S were found to prefer bridge sites and hollow sites, respectively. The binding of H₂S and its S-containing dissociated species is stronger on the transition metals. The elementary reactions of abstraction of H from H₂S to form a surface SH intermediate and abstraction of H from SH to form a surface 5 intermediate as model pathways for the dissociation of H₂S were examined. Our results suggest that H₂S decomposition on the aforementioned transition metal surfaces is more facile, both thermodynamically and kinetically.
- Research Organization:
- National Energy Technology Laboratory - In-house Research
- Sponsoring Organization:
- USDOE Assistant Secretary for Fossil Energy (FE-1)
- OSTI ID:
- 1012230
- Report Number(s):
- NETL-TPR3492
- Journal Information:
- Surface Science, Journal Name: Surface Science Journal Issue: 16 Vol. 602; ISSN 0039-6028
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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