Hydrogen on and in Selected Overlayer Near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces

Kandoi, Shampa; Ferrin, Peter A; Mavrikakis, Manos

doi:10.1007/s11244-010-9444-5

Title: Hydrogen on and in Selected Overlayer Near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces

Journal Article · Sat May 01 00:00:00 EDT 2010 · Topics in Catalysis, 53(5-6):384-392

DOI:https://doi.org/10.1007/s11244-010-9444-5· OSTI ID:1001479

Kandoi, Shampa; Ferrin, Peter A; Mavrikakis, Manos

The interaction of hydrogen with the closepacked facets of seventeen transition metals overlaid with 1 ML of five transition metals (Au, Ag, Cu, Pt, and Pd) has been studied using periodic self-consistent (GGA-PW91) density functional theory (DFT) calculations. For noble metal overlayers (Au, Ag, and Cu), hydrogen at the hostmetal/ overlayer interface (subsurface hydrogen) is more stable than subsurface hydrogen in the pure host. For certain Au and Ag overlayers, subsurface hydrogen is more stable than surface hydrogen in the same system. The presence of subsurface hydrogen was found to have a significant effect on the electronic structure of the overlayer, resulting in its modified surface reactivity.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1001479

Journal Information:: Topics in Catalysis, 53(5-6):384-392, Vol. 53, Issue 5-6

Country of Publication:: United States

Language:: English

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