Open AccessEncapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study
Author(s) -
Dolores García-Toral,
Raúl Mendoza Báez,
Jonatan I. Sánchez S.,
A. FloresRiveros,
Gregorio H. Cocoletzi,
J.F. Rivas-Silva
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c00413
Subject(s) - physisorption , nanotube , boron nitride , adsorption , density functional theory , molecule , chemisorption , chemical physics , quantum chemistry , computational chemistry , chemistry , nanotechnology , valence (chemistry) , materials science , carbon nanotube , organic chemistry , supramolecular chemistry
Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7) armchair. DFT calculations are performed using the Perdew-Burke-Ernzerhof (PBE) functional and the M06-2X method through the 6-31G(d) divided valence orbitals as an atomic basis. Various geometrical configurations were optimized by minimizing the total energy for all analyzed systems, including the calculation of vibrational frequencies, which were assumed to be of a nonmagnetic nature, and where the total charge was kept neutral. Results are interpreted in terms of adsorption energy and electronic force, as well as on the analysis of quantum molecular descriptors for all systems considered. The study of six molecules, namely, CCl 4 , CS 2 , CO 2 , CH 4 , C 4 H 10 , and C 6 H 12 , in gas phase is addressed. Our results show that C 4 H 10 , C 6 H 12 , and CCl 4 are chemisorbed on the inner surfaces (encapsulation) and on the nanotube ends. In contrast, the other molecules CS 2 , CO 2 , and CH 4 show weak interaction with the nanotube surface, leading thereby to physisorption. Our findings thus suggest that this kind of polluting gases can be transported within nanotubes by encapsulation.