Range-separated hybrid van der Waals density functionals to describe Cu2 O2 -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 141589Laddningsöverförsel vid gränsytor i mjuka material: en utmaning för icke-lokal täthetsfunktionalteori
Swedish Research Council (VR) (2018-03964), 2019-01-01 -- 2022-12-31.
Introduction and use of generalized Kohn-Sham van der Waals density functionals: Charge relocations in weak interactions
Swedish Research Council (VR) (2022-03277), 2023-01-01 -- 2026-12-31.
Modern, icke-lokal täthetsfunktionalteori for material
Swedish Foundation for Strategic Research (SSF) (ITM17-0324), 2019-01-01 -- 2021-12-31.
KCK - Kompetenscentrum Katalys 2022-2026
Johnson Matthey (2500123383), 2022-01-01 -- 2026-12-31.
Preem (KCK2022-2026), 2022-01-01 -- 2026-12-31.
Scania CV AB (Dnr:2021-036543Pnr:52689-1), 2022-01-01 -- 2026-12-31.
Volvo Group (PO:2435702-000), 2022-01-01 -- 2026-12-31.
Umicore Denmark ApS (KCK2022-2026), 2022-01-01 -- 2026-12-31.
Driving Forces
Sustainable development
Areas of Advance
Nanoscience and Nanotechnology
Transport
Production
Energy
Materials Science
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
Subject Categories
Condensed Matter Physics
DOI
10.1016/j.cplett.2024.141589