Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules

• Published in: Scientific reports Vol. 13; no. 1; p. 2407
• Main Authors: Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 10-02-2023; Nature Publishing Group; Nature Portfolio
• Subjects: 639/638/563/934; 639/638/563/983; Boron; Carbon dioxide; Carbon sequestration; Humanities and Social Sciences; multidisciplinary; Phosphorus; Science; Science (multidisciplinary)
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-023-29336-y

The reactivity of a B
3
P
3
-doped hexa-cata-hexabenzocoronene, as a model of nanographene (B
3
P
3
-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. This compound can be classified as a poly-cyclic poly-Frustrated Lewis Pair (FLP) system, as it presents more than one Lewis Acid/Lewis Base pair on its surface, making the capture of several carbon dioxide molecules possible. Two scenarios were considered to fully characterize the capture of CO
2
by this multi-FLP system: (i) fixation of three CO
2
molecules sequentially one by one; and (ii) simultaneous contact of three CO
2
molecules with the B
3
P
3
-NG surface. The resulting adducts were analyzed as function of activation barriers and the relative stability of the CO
2
capture. A cooperativity effect due to the π-delocalization of the hexa-cata-hexabenzocoronene is observed. The fixation of a CO
2
molecule modifies the electronic properties. It enhances the capture of additional CO
2
molecules by changing the acidy and basicity of the rest of the boron and phosphorus atoms in the B
3
P
3
-NG system.