دورية أكاديمية
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Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study.

التفاصيل البيبلوغرافية
العنوان: Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study.
المؤلفون: García-Toral D; Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y 18 Sur S/N Edifico 106A C.U. San Manuel, 72570 Puebla, Mexico., Báez RM; Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y 18 Sur S/N Edifico 106A C.U. San Manuel, 72570 Puebla, Mexico., Sánchez S JI; Instituto de Física, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y Boulevard 18 Sur, Colonia San Manuel, 72570 Puebla, Mexico., Flores-Riveros A; Instituto de Física, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y Boulevard 18 Sur, Colonia San Manuel, 72570 Puebla, Mexico., Cocoletzi GH; Instituto de Física, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y Boulevard 18 Sur, Colonia San Manuel, 72570 Puebla, Mexico., Rivas-Silva JF; Instituto de Física, Benemérita Universidad Autónoma de Puebla, Avenida San Claudio y Boulevard 18 Sur, Colonia San Manuel, 72570 Puebla, Mexico.
المصدر: ACS omega [ACS Omega] 2021 Jun 03; Vol. 6 (23), pp. 14824-14837. Date of Electronic Publication: 2021 Jun 03 (Print Publication: 2021).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101691658 Publication Model: eCollection Cited Medium: Internet ISSN: 2470-1343 (Electronic) Linking ISSN: 24701343 NLM ISO Abbreviation: ACS Omega Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Washington, D.C. : American Chemical Society, [2016]-
مستخلص: 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.
Competing Interests: The authors declare no competing financial interest.
(© 2021 The Authors. Published by American Chemical Society.)
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تواريخ الأحداث: Date Created: 20210621 Latest Revision: 20210622
رمز التحديث: 20231215
مُعرف محوري في PubMed: PMC8209793
DOI: 10.1021/acsomega.1c00413
PMID: 34151064
قاعدة البيانات: MEDLINE
الوصف
تدمد:2470-1343
DOI:10.1021/acsomega.1c00413