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 2月 2024
Accepted
26 3月 2024
First published
27 3月 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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements