ArticleACS omega2021
Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study.
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Theoretical Analysis of Electronic, Vibrational Properties, and Noncovalent Interactions in Methylxanthines: Monomers to Antiparallel Dimers.ACS omega · 2026Article
- Adsorption-Degradation Integrated Approaches to Mycotoxin Removal from Food Matrices: A Comprehensive Review.Toxins · 2025Review
- Quantum Chemical Studies on the Structural, Electronic, and Vibrational Properties of Boron Carbonitride Nanotubes.ACS omega · 2025Article
- Theoretical investigation of ozone adsorption on metal free element doped boron nitride monolayers.RSC advances · 2024Article
- New Cap-Holed AlP, GaP, and InP Nanotubes.ACS omega · 2024Article
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Authors and funding
6 authors.
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Abstract
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
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