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The adsorption properties and formation mechanism of ammonium carbamate for CO2 capture in N,N'-dimethylethylenediamine (mmen) grafted M2(dobpdc) (dobpdc4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate; M = Mg, Sc-Zn, except Ni) have been studied via density functional theory (DFT) calculations. We see that the mmen molecule is joined to the metal site via a M-N bond and has hydrogen bonding with neighboring mmen molecules. The binding energies of mmen range from 135.4 to 184.0 kJ/mol. CO2 is captured via insertion into the M-N bond of mme
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