دورية أكاديمية
Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study.
العنوان: | Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study. |
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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 Competing Interests: The authors declare no competing financial interest. (© 2021 The Authors. Published by American Chemical Society.) |
References: | Forensic Sci Int. 2004 Jul 16;143(2-3):211-4. (PMID: 15240046) J Phys Chem B. 2018 Jun 7;122(22):5885-5896. (PMID: 29761705) Med Pr. 2018 May 22;69(3):329-335. (PMID: 29171550) Front Pharmacol. 2016 Jan 07;6:291. (PMID: 26779017) Toxicol Ind Health. 2010 Jul;26(6):375-82. (PMID: 20504827) PLoS One. 2018 Apr 30;13(4):e0196411. (PMID: 29709010) J Phys Chem A. 2013 Nov 27;117(47):12590-600. (PMID: 24147965) J Comput Chem. 2012 Feb 15;33(5):580-92. (PMID: 22162017) J Am Chem Soc. 2011 Feb 23;133(7):2084-7. (PMID: 21287992) Science. 1995 Aug 18;269(5226):966-7. (PMID: 17807732) J Chem Theory Comput. 2016 Sep 13;12(9):4303-25. (PMID: 27537680) Phys Chem Chem Phys. 2010 Aug 28;12(32):9328-38. (PMID: 20601981) J Mol Model. 2017 Sep 24;23(10):286. (PMID: 28942475) Chem Rev. 2003 May;103(5):1793-873. (PMID: 12744694) J Mol Model. 2013 Jun;19(6):2335-41. (PMID: 23397070) Int Arch Occup Environ Health. 1999 Mar;72(2):115-20. (PMID: 10197483) ACS Nano. 2010 Jun 22;4(6):2979-93. (PMID: 20462272) Chem Biol Interact. 2013 Nov 25;206(2):126-33. (PMID: 24025711) J Toxicol Environ Health A. 2005 May 28;68(10):797-809. (PMID: 16020177) J Chem Phys. 2007 Nov 14;127(18):184705. (PMID: 18020656) Curr Top Med Chem. 2004;4(16):1767-88. (PMID: 15579107) Environ Monit Assess. 2013 Mar;185(3):2475-82. (PMID: 22828977) J Mech Behav Biomed Mater. 2011 Jan;4(1):44-56. (PMID: 21094479) Phys Rev B Condens Matter. 1994 Feb 15;49(7):5081-5084. (PMID: 10011453) Phys Chem Chem Phys. 2009 Oct 1;11(37):8306-15. (PMID: 19756287) Int J Neurosci. 2011 Dec;121(12):649-54. (PMID: 21777162) J Am Chem Soc. 2010 May 12;132(18):6498-506. (PMID: 20394428) J Appl Toxicol. 1983 Oct;3(5):223-9. (PMID: 6662996) Life Sci. 2000;66(3):201-8. (PMID: 10665994) Nanotechnology. 2008 Jan 9;19(1):015202. (PMID: 21730524) Science. 1982 Nov 19;218(4574):747-54. (PMID: 17771019) J Phys Chem B. 2009 Oct 15;113(41):13465-75. (PMID: 19754087) |
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 |
تدمد: | 2470-1343 |
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DOI: | 10.1021/acsomega.1c00413 |