The structure and reactivity of 2-butanol on Pd(111)

Gao, Feng; Wang, Yilin; Burkholder, Luke; Hirschmugl, Carol; Saldin, Dilano K.; Poon, Hin Cheuk; Sholl, David; James, Joanna; Tysoe, Wilfred T.

doi:10.1016/j.susc.2008.05.008

The structure and reactivity of 2-butanol on Pd(111)

Journal Article · Tue Jul 01 00:00:00 EDT 2008 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2008.05.008· OSTI ID:1060428

Gao, Feng ^[1]; Wang, Yilin; Burkholder, Luke; Hirschmugl, Carol; Saldin, Dilano K.; Poon, Hin Cheuk; Sholl, David; James, Joanna; Tysoe, Wilfred T.

University of Wisconsin-Milwaukee

The structure, formation and decomposition pathways of 2-butoxide species formed on a Pd(111) surface following the adsorption of 2-butanol is studied by a combination of density functional theory (DFT), analysis of the low-energy electron intensity versus beam energy curves (LEED I/E) and temperature-programmed desorption (TPD). Both DFT calculations and LEED I/E measurements reveal that 2-butoxide adsorbs with the oxygen atom located in the three-fold hollow sites on Pd(111) with the CO bond almost perpendicular to the surface with the 2-butyl group in the trans configuration. At coverages below 0.11 monolayers, adsorbed 2-butoxide species completely thermally decompose to desorb hydrogen and carbon monoxide. The 2-butoxide species present at higher coverages either hydrogenate to reform 2-butanol or undergo a b-hydride elimination reaction to form 2-butanone.

Research Organization:: Univ. of Wisconsin, Milwaukee, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-84ER45076

OSTI ID:: 1060428

Report Number(s):: DOE/FG02/84ER45076; MIL100474

Journal Information:: Surface Science, Journal Name: Surface Science Journal Issue: 13 Vol. 602; ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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Structure Reactivity 2-Butanol Pd(111)

The structure and reactivity of 2-butanol on Pd(111)

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