CO2 and H2 Activation on Zinc‐Doped Copper Clusters
Bárbara Zamora,
László Nyulászi,
Tibor Höltzl
Abstract:Here we systematically investigate the CO2 and H2 activation and dissociation on small CunZn0/+ (n=3–6) clusters using Density Functional Theory. We show that Cu6Zn is a superatom, displaying an increased HOMO‐LUMO gap and is inert towards CO2 or H2 activation or dissociation. While other neutral clusters weakly activate CO2, the cationic clusters preferentially bind the CO2 in monodentate nonactivated way. Notably, Cu4Zn allows for the dissociation of activated CO2, whereas larger clusters destabilize all act… Show more
“…The in-house code is utilized to systematically generate the initial geometries for different binding modes, similar to that in our previous works. 46,63,64 The CO 2 is bound to the Cu n + ( n = 1–14) clusters in mono-(η 1 -O) or bidentate (η 2 -C, O) modes. H 2 O is bound to the most stable Cu n [CO 2 ] + structures for n = 1–10.…”
The asymmetric stretch vibration of CO2 on different Cun+ cluster sizes, with n = 1–10, is spectroscopically investigated. The strongest binding is found with Cu+, decreasing with cluster size, as reflected in the vibration frequency shift.
“…The in-house code is utilized to systematically generate the initial geometries for different binding modes, similar to that in our previous works. 46,63,64 The CO 2 is bound to the Cu n + ( n = 1–14) clusters in mono-(η 1 -O) or bidentate (η 2 -C, O) modes. H 2 O is bound to the most stable Cu n [CO 2 ] + structures for n = 1–10.…”
The asymmetric stretch vibration of CO2 on different Cun+ cluster sizes, with n = 1–10, is spectroscopically investigated. The strongest binding is found with Cu+, decreasing with cluster size, as reflected in the vibration frequency shift.
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