Issue 16, 2024

A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Abstract

The reactivity of B3N3-doped hexa-cata-hexabenzocoronene (B3N3-NG), Al3N3-NG, B3P3-NG and Al3P3-NG, models of doped nanographenes (NGs), towards carbon dioxide was studied with density functional theory (DFT) calculations at the M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. The NG systems exhibit a poly-cyclic poly-frustrated Lewis pair (FLP) nature, featuring multiple Lewis acid/Lewis base pairs on their surface enabling the capture of several CO2 molecules. The capture of CO2 by these systems was investigated within two scenarios: (A) sequential capture of up to three CO2 molecules and (B) capture of CO2 molecules in the presence of a sodium cation. The resulting adducts were analyzed in terms of the activation barriers and relative stabilities. The presence of aluminium atoms changes the asynchrony of the reaction favoring the aluminium-oxygen bond and influences the regioselectivity of the multi-capture. A cooperative effect is predicted due to π-electron delocalization, with the sodium cation stabilizing the stationary points and favoring the addition of CO2 to the NGs.

Graphical abstract: A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

Supplementary files

Article information

Article type
Paper
Submitted
02 fev 2024
Accepted
26 mar 2024
First published
27 mar 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 12433-12443

A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation

M. Ferrer, I. Alkorta, J. Elguero and J. M. Oliva-Enrich, Phys. Chem. Chem. Phys., 2024, 26, 12433 DOI: 10.1039/D4CP00496E

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