A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation
Maxime Ferrer,
Ibon Alkorta,
José Elguero
et al.
Abstract:The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-NG and Al3P3-NG, models of doped nanographenes (NG), towards carbon dioxide was studied by mean of density functional theory (DFT) calculations at the...
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