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1 papers
Osella S., Goddard III W.A. · Journal of the American Chemical Society · 2023
Reported here: PcCu-based 2D metal-organic framework model catalyst
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| PcCu-based 2D metal-organic framework model catalyst2023 · CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study | Not specifiedCu in the phthalocyanine core plus square-planar CuO4 nodes; the computational cell includes four K+ counterions coordinated to CuO4 oxygen atoms. · PcCu-(OH)8 macrocycle, described as [(2,3,9,10,16,17,23,24-octahydroxyphthalo-cyaninato)copper(II)]. | 2D · Model SystemPeriodic 2D phthalocyanine-based MOF model, labelled PcCu, with a monolayer basal plane and three Cu atoms per unit cell. | main p.3, article p.21321 · 2.1 Electronic Properties · Figure 1a |