Abstract
Dimeric copper centers are commonly used to activate molecular oxygen in enzymatic and heterogeneous catalysis where Cu2 is embedded in porous structures. Here we evaluate the ability of recently developed range-separated hybrid van der Waals density functionals to describe activated O2 in a crystal with the Cu2O2 unit and in a ▪ complex embedded in a chabzite zeolite. The electronic and geometrical structure of the Cu2O2 unit depends sensitively on the exchange–correlation functional and a sufficiently large amount of short-ranged Fock-exchange is needed to describe the experimentally observed Cu2O2 structures.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
