@misc{10498/31462,
year = {2023},
url = {http://hdl.handle.net/10498/31462},
abstract = {Sub-nanometer metal clusters have special physical
and chemical properties, significantly different from those of
nanoparticles. However, there is a major concern about their
thermal stability and susceptibility to oxidation. In situ X-ray
Absorption spectroscopy and Near Ambient Pressure X-ray
Photoelectron spectroscopy results reveal that supported Cu5
clusters are resistant to irreversible oxidation at least up to
773 K, even in the presence of 0.15 mbar of oxygen. These
experimental findings can be formally described by a
theoretical model which combines dispersion-corrected DFT
and first principles thermochemistry revealing that most of
the adsorbed O2 molecules are transformed into superoxo
and peroxo species by an interplay of collective charge
transfer within the network of Cu atoms and large amplitude
“breathing” motions. A chemical phase diagram for Cu
oxidation states of the Cu5-oxygen system is presented,
clearly different from the already known bulk and nanostructured chemistry of Cu},
publisher = {Chemistry Europe},
title = {Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**},
doi = {10.1002/CHEM.202301517},
author = {Buceta, D. and Huseyinova, S. and Cuerva, M. and Lozano, H. and Giovanetti, L.J. and Ramallo-López, J.M. and López-Caballero, P. and Zanchet, A. and Mitrushchenkov, A.O. and Hauser, A.W. and Barone, Giampaolo and Huck-Iriart, C. and Escudero, C. and Hernández Garrido, Juan Carlos and Calvino Gamez, José Juan and López Haro, Miguel and de Lara-Castells, M.P. and Requejo, F.G. and López-Quintela, M. Arturo},
}