First-principles studies of H₂S adsorption and dissociation on metal surfaces

Journal Article · Fri Aug 01 04:00:00 EDT 2008 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2008.07.001· OSTI ID:1015223

Alfonso, Dominic R. ^[1]

---

1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

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(111) and Cu(111)) and transition metals (Ir(111), 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 S 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 Scontaining 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 S 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 (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: USDOE Assistant Secretary for Fossil Energy (FE)
• OSTI ID: 1015223
• Report Number(s): NETL-TPR--3492
• 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

Related Subjects

36 MATERIALS SCIENCE
ADATOMS
CHEMISORPTION
DENSITY FUNCTIONAL THEORY CALCULATIONS
LOW INDEX SINGLE CRYSTAL SURFACES
METALLIC
SULFUR
SURFACES