title: Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports.
abstract: A simple and efficient method to inhibit aggregation of Pt clusters supported on metal oxide was developed, preserving the accessible clusters surface where catalytically active sites are located even at relatively high temperatures up to 700 K. The key idea was the inclusion of transition metal atoms such as Ni into the Pt clusters, thus anchoring the clusters through formation of strong chemical bonds with oxygen atoms of the metal-oxide support. To elucidate the efficiency of the method, first-principles molecular dynamics enhanced with free-energy sampling methods were used. These virtual experiments showed how doped Ni atoms, having a stronger affinity to O than Pt, anchor the Pt clusters tightly to the metal-oxide supports and inhibit their tendency to aggregate on the support.
authors.affiliation: Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, 444-8585, Japan.|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto, 615-8520, Japan.
authors.forename: Kenichi
authors.initials: K
authors.lastname: Koizumi
authors.affiliation: Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, 444-8585, Japan.|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto, 615-8520, Japan.
authors.forename: Katsuyuki
authors.initials: K
authors.lastname: Nobusada
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg UMR 7504, University of Strasbourg and CNRS, 23 rue du Loess, 67034, Strasbourg, France.
authors.forename: Mauro
authors.initials: M
authors.lastname: Boero
keywords: alloys; density functional calculations; heterogeneous catalysis; molecular dynamics; nanoparticles; platinum; supported catalysis