. 2022 Nov 22;12(52):33552–33558. doi: 10.1039/d2ra06123f

Calculated adsorption energies of H₂O as a molecule, an OH/H pair and O/H/H atoms on the basal surfaces of three different configurations of 4 Å SWCNTs (unit: eV).

SWCNTs	Molecular H₂O	OH/H			O/H/H
SWCNTs	Molecular H₂O	Axial	Diagonal	Equatorial	Axial	Diagonal	Equatorial
(3,3)	−0.13	N/A	−0.01	Tube break	N/A	1.52	Tube break
(4,2)	−0.16	N/A	1.71	N/A	N/A	1.04	N/A
(5,0)	−0.13	−0.43	−0.09	N/A	0.51	0.13	N/A

Calculated adsorption energies of H2O as a molecule, an OH/H pair and O/H/H atoms on the basal surfaces of three different configurations of 4 Å SWCNTs (unit: eV).