Range-separated hybrid van der Waals density functionals to describe Cu2O2-complexes
Journal article, 2024

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 [Formula presented] 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.

Van der waals

Cu-CHA

CuO

Density functional theory

Author

Carl Mikael Frostenson

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Yingxin Feng

Chalmers, Physics, Chemical Physics

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 856 141589

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Subject Categories

Condensed Matter Physics

DOI

10.1016/j.cplett.2024.141589

More information

Latest update

10/25/2024