Density functional theory study of mercury adsorption on metal surfaces

Steckel, Janice A.

doi:10.1103/PhysRevB.77.115412

Title: Density functional theory study of mercury adsorption on metal surfaces

Journal Article · Sat Mar 01 00:00:00 EST 2008 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.77.115412· OSTI ID:1015119

Steckel, Janice A. ^[1]

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

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 ~1 eV 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

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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:: 1015119

Report Number(s):: NETL-TPR-2215

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 77, Issue 11; ISSN 1098-0121: PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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