title: Selective hydrogenation of the C=O bond in acrolein through the architecture of bimetallic surface structures.
abstract: In the current study we have performed experimental studies and density functional theory (DFT) modeling to investigate the selective hydrogenation of the C=O bond in acrolein on two bimetallic surface structures, the subsurface Pt-Ni-Pt(111) and surface Ni-Pt-Pt(111). We have observed for the first time the production of the desirable unsaturated alcohol (2-propenol) on Pt-Ni-Pt(111) under ultra-high vacuum conditions. Furthermore, our DFT modeling revealed a general trend in the binding energy and bonding configuration of acrolein with the surface d-band center of Pt-Ni-Pt(111), Ni-Pt-Pt(111), and Pt(111), suggesting the possibility of using the value of the surface d-band center as a parameter to predict other bimetallic surfaces for the selective hydrogenation of acrolein.
authors.affiliation: Department of Materials Science and Engineering, Center for Catalytic Science and Technology, University of Delaware, Newark, Delaware 19716, USA.
authors.forename: Luis E
authors.initials: LE
authors.lastname: Murillo
authors.forename: Amit M
authors.initials: AM
authors.lastname: Goda
authors.forename: Jingguang G
authors.initials: JG
authors.lastname: Chen