DPB hydrogen getters on Pd (110) - its action and the effect of impurities

Conference · Fri Mar 11 00:00:00 EST 2005

OSTI ID:15016405

Maiti, A; Gee, R

Density Functional Theory (DFT) is used to investigate the action of hydrogen getter 1,4-diphenyl-butadiyne, or DPB, on Pd(110) surface. We study reaction pathways and energetics of several relevant processes, including H{sub 2} adsorption, dissociation and migration on the metal surface, getter-metal interaction, and the energetics of H uptake by the getter. We also explore the effect of impurities like CO and CO{sub 2} on the action of the getter. Activation barriers for certain reactions are computed to shed light on the feasibility of such processes at room temperature.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 15016405
• Report Number(s): UCRL-CONF-210504; TRN: US200513%%474
• Resource Relation: Conference: Presented at: 26th Compatibility, Aging and Stockpile Stewardship Conference, Savannah River, SC (US), 04/26/2005--04/28/2005; Other Information: PBD: 11 Mar 2005
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ADSORPTION
AGING
COMPATIBILITY
DISSOCIATION
FUNCTIONALS
GETTERS
HYDROGEN
IMPURITIES
STOCKPILES