The adsorption of 1,3-butadiene on Pd/Ni multilayers: The interplay between spin polarization and chemisorption strength

Journal Article · Wed Dec 15 00:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.10.022· OSTI ID:21494165

Gomez, Guillermina ^[1]; Cabeza, Gabriela F; Castellani, Norberto J ^[2]

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1. Grupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253, Bahia Blanca B8000CPB (Argentina)
2. CONICET (Argentina)

The adsorption of 1,3-butadiene (BD) on the Pd/Ni(1 1 1) multilayers has been studied using the VASP method in the framework of the density functional theory (DFT). The adsorption on two different configurations of the Pd{sub n}/Ni{sub m}(1 1 1) systems were considered. The most stable adsorption sites are dependent on the substrate composition and on the inclusion or not of spin polarization. On Pd{sub 1}Ni{sub 3}(1 1 1) surface, di-{pi}-cis and 1,2,3,4-tetra-{sigma} adsorption structures are the most stable for non-spin polarized (NSP) and spin polarized (SP) levels of calculation, respectively. Conversely, on Pd{sub 3}Ni{sub 1}(1 1 1) surface, the 1,2,3,4-tetra-{sigma} adsorption structure is the most stable for both NSP and SP levels, respectively. The magnetization of the Pd atoms strongly modifies the adsorption energy of BD and its most stable adsorption mode. On the other hand, as a consequence of BD adsorption, the Pd magnetization decreases. The smaller adsorption energies of BD and 1-butene on the Pd{sub 1}Ni{sub 3}(1 1 1) surface than on Pd(1 1 1) can be associated to the strained Pd overlayer deposited on Ni(1 1 1). -- Graphical Abstract: The adsorption of 1,3-butadiene on Pd/Ni(1 1 1) multilayers was theoretically studied. The most stable adsorption site depends on the substrate composition and on the inclusion of spin polarization. Display Omitted

• OSTI ID: 21494165
• Journal Information: Journal of Solid State Chemistry, Vol. 183, Issue 12; Other Information: DOI: 10.1016/j.jssc.2010.10.022; PII: S0022-4596(10)00479-2; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
BUTADIENE
BUTENES
CHEMISORPTION
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
LAYERS
MAGNETISM
MAGNETIZATION
NICKEL
NICKEL ALLOYS
PALLADIUM
PALLADIUM ALLOYS
SPIN ORIENTATION
SURFACES
ALKENES
ALLOYS
CALCULATION METHODS
CHEMICAL REACTIONS
DIENES
ELEMENTS
HYDROCARBONS
METALS
ORGANIC COMPOUNDS
ORIENTATION
PLATINUM METAL ALLOYS
PLATINUM METALS
POLYENES
SEPARATION PROCESSES
SORPTION
TRANSITION ELEMENT ALLOYS
TRANSITION ELEMENTS
VARIATIONAL METHODS