Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen

Svenum, Ingeborg-Helene; Herron, Jeffrey A.; Mavrikakis, Manos; Venvik, Hilde J.

doi:10.1007/s11244-020-01246-7

Title: Pd₃Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen

Journal Article · 02 March 2020 · Topics in Catalysis

DOI: https://doi.org/10.1007/s11244-020-01246-7 · OSTI ID:1619451

^[1]; Herron, Jeffrey A. ^[2];

^[2];

^[3]

Norwegian Inst. of Science and Technology, Trondheim (Norway); SINTEF Industry, Trondheim (Norway)
Univ. of Wisconsin, Madison, WI (United States)
Norwegian Inst. of Science and Technology, Trondheim (Norway)

The co-adsorption of hydrogen and carbon monoxide on Pd₃Ag(111) alloy surfaces has been studied as a model system for Pd-Ag alloys in membrane and catalysis applications using periodic density functional theory calculations (PW91-GGA). We explored the effects of Pd–Ag surface composition, since segregation of silver towards and away from the surface has been suggested to explain the experimentally observed changes in H₂ activation, CO inhibition and reactivity. We found that CO pre-adsorbed on the surface weakens the adsorption of H on Pd₃Ag(111) alloy surfaces irrespective of whether the surface termination corresponds to the bulk Pd₃Ag composition, or is purely Pd-terminated. A higher coverage of H with CO present is obtained for the Pd-terminated surface; this surface also exhibits a larger range of chemical potentials for co-adsorbed hydrogen and CO. The barrier for H₂ activation increases with increasing CO coverage, but the surface composition has the largest impact on H₂ activation at intermediate CO coverage. The results imply that Pd-based membranes with typically ~ 23 wt% Ag are less prone to CO poisoning if the surface becomes Pd-terminated.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States); University of Wisconsin-Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Research Council of Norway

Grant/Contract Number:: FG02-05ER15731; 280903/E20; 197709/V30; AC02-05CH11231

OSTI ID:: 1619451

Alternate ID(s):: OSTI ID: 1779842; OSTI ID: 1994824

Journal Information:: Topics in Catalysis, Vol. 63, Issue 7-8; ISSN 1022-5528

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
palladium
silver
hydrogen
carbon monoxide
adsorption
Palladium
Silver
Hydrogen
Carbon monoxide
Adsorption

Title: Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen

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Title: Pd₃Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen