On the Stability of Cu₅ Catalysts in Air Using Multireference Perturbation Theory.

ABSTRACT: An ab initio study of the interaction of O₂, the most abundant radical and oxidant species in the atmosphere, with a Cu₅ cluster, a new generation atomic metal catalyst, is presented. The open-shell nature of the reactant species is properly accounted for by using the multireference perturbation theory, allowing the experimentally confirmed resistivity of Cu₅ clusters toward oxidation to be investigated. Approximate reaction pathways for the transition from physisorption to chemisorption are calculated for the interaction of O₂ with quasi-iso-energetic trapezoidal planar and trigonal bipyramidal structures. Within the multireference approach, the transition barrier for O₂ activation can be interpreted as an avoided crossing between adi

SUBMITTER: Zanchet A 

PROVIDER: S-EPMC7575162 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature