title: On the Catalytic Role of Ge(+) and Se(+) in the Oxygen Transport Activation of N2O by CO.
abstract: The different reactivity of two first row cations selenium and germanium, in activating the reduction of nitrous oxide by carbon monoxide, was theoretically investigated at the density functional level using large basis sets and pseudopotential for metal atoms. In the two examined cases, the reaction mechanisms appeared to be quite different. Germanium shows a very good performance as far as thermodynamic and kinetic aspects are concerned. Selenium, experimentally recognized as an inactive catalyst, was instead found potentially able to catalyze the process through a mechanism of spin orbit coupling involving species with doublet multiplicity.
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy.
authors.forename: S
authors.initials: S
authors.lastname: Chiodo
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy.
authors.forename: F
authors.initials: F
authors.lastname: Rondinelli
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy.
authors.forename: N
authors.initials: N
authors.lastname: Russo
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy.
authors.forename: M
authors.initials: M
authors.lastname: Toscano