Structures and mechanisms of CO2 cycloaddition with styrene oxide on bimetallic M–Cu–BTC MOFs (M = Mg, Ca, Al, and Ga): a DFT study
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DOI: 10.1039/d0nj05343k
Abstract: DFT calculations (M06-L functional) were used to investigate the structure and electronic properties of bimetallic M–Cu–BTC paddlewheels (M = Mg, Ca, Al, and Ga) and their catalytic activity for CO2 cycloaddition with styrene oxide (SO)… read more here.
Keywords: site; btc; bimetallic btc; co2 cycloaddition ... See more keywords