RT journal article
T1 Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**
A1 Buceta, D.
A1 Huseyinova, S.
A1 Cuerva, M.
A1 Lozano, H.
A1 Giovanetti, L.J.
A1 Ramallo-López, J.M.
A1 López-Caballero, P.
A1 Zanchet, A.
A1 Mitrushchenkov, A.O.
A1 Hauser, A.W.
A1 Barone, Giampaolo
A1 Huck-Iriart, C.
A1 Escudero, C.
A1 Hernández Garrido, Juan Carlos
A1 Calvino Gamez, José Juan
A1 López Haro, Miguel
A1 de Lara-Castells, M.P.
A1 Requejo, F.G.
A1 López-Quintela, M. Arturo
A2 Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica
AB Sub-nanometer metal clusters have special physicaland chemical properties, significantly different from those ofnanoparticles. However, there is a major concern about theirthermal stability and susceptibility to oxidation. In situ X-rayAbsorption spectroscopy and Near Ambient Pressure X-rayPhotoelectron spectroscopy results reveal that supported Cu5clusters are resistant to irreversible oxidation at least up to773 K, even in the presence of 0.15 mbar of oxygen. Theseexperimental findings can be formally described by atheoretical model which combines dispersion-corrected DFTand first principles thermochemistry revealing that most ofthe adsorbed O2 molecules are transformed into superoxoand peroxo species by an interplay of collective chargetransfer within the network of Cu atoms and large amplitude“breathing” motions. A chemical phase diagram for Cuoxidation states of the Cu5-oxygen system is presented,clearly different from the already known bulk and nanostructured chemistry of Cu
PB Chemistry Europe
SN 1521-3765
YR 2023
FD 2023
LK http://hdl.handle.net/10498/31462
UL http://hdl.handle.net/10498/31462
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 08-nov-2026