title: The complex behavior of the Pd7cluster supported on TiO2(110) during CO oxidation: adsorbate-driven promoting effect.
abstract: Using the TiO2(110)-supported Pd7cluster as a model catalyst, we have identified from density functional theory calculations that the dynamics of supported metal nanoparticles, particularly at the sub-nanometer scale, can be complex under reactive environments. Increasing the CO coverage can induce a structural transformation from Pd7-3D/TiO2(110) at low coverage to Pd7-2D/TiO2(110) at the saturation coverage wherein CO saturation-driven Pd7-2D/TiO2(110) structure displays superior CO oxidation activity at the interfacial sites, which are highly active for catalyzing O2dissociation and CO oxidation via bifunctional synergy.
authors.affiliation: College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Songjiang District, Shanghai 201620, China. weian@sues.edu.cn.
authors.forename: Wei
authors.initials: W
authors.lastname: An
authors.affiliation: Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973, USA. pingliu3@bnl.gov.
authors.forename: Ping
authors.initials: P
authors.lastname: Liu