Steric effects of CO2 binding to transition metal-benzene complexes: a first-principles study

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Bae, Hyeonhu; Huang, Bing; Lee, Hoonkyung;

Using density functional theory (DFT) calculations, we investigated the adsorption of CO2 molecules on 3d transition metal (TM)-benzene complexes. Our calculations show that the maximum number of CO2 molecules adsorbable on Sc or Ti atoms is three, but the 18-electron r... View more
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