Density functional theory study of mercury adsorption on metal surfaces

Journal Article · Mon Mar 10 04:00:00 UTC 2008 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.77.115412· OSTI ID:1010974

Steckel, Janice A.

Density functional theory (DFT) calculations are used to characterize the interaction of mercury with copper, nickel, palladium, platinum, silver, and gold surfaces. Mercury binds relatively strongly to all the metal surfaces studied, with binding energies up to ~1eV for Pt and Pd. DFT calculations underestimate the energy of adsorption with respect to available experimental data. Plane-wave DFT results using the local density approximation and the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof parametrizations of the generalized gradient approximation indicate that binding of mercury at hollow sites is preferred over binding at top or bridge sites. The interaction with mercury in order of increasing reactivity over the six metals studied is Ag

• Research Organization: National Energy Technology Laboratory - In-house Research
• Sponsoring Organization: USDOE Assistant Secretary for Fossil Energy (FE-1)
• OSTI ID: 1010974
• Report Number(s): NETL-TPR2215
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 11 Vol. 77; ISSN 1098-0121; ISSN PRBMDO
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE