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Ab Initio Investigations of Gas Adso...

Burrill, Daniel J.

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Ab Initio Investigations of Gas Adsorption on Buckybowls.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Ab Initio Investigations of Gas Adsorption on Buckybowls./
Author:	Burrill, Daniel J.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	93 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-06, Section: B.
Contained By:	Dissertations Abstracts International82-06B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27834283
ISBN:	9798672196312

Ab Initio Investigations of Gas Adsorption on Buckybowls.
Burrill, Daniel J.

Ab Initio Investigations of Gas Adsorption on Buckybowls. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 93 p.

Source: Dissertations Abstracts International, Volume: 82-06, Section: B.

Thesis (Ph.D.)--University of Pittsburgh, 2020.

This item must not be sold to any third party vendors.

Gas separation processes are prevalent in science and industries to isolate desired or remove undesired gases from mixtures. Of the various methods to perform this separation, surface adsorption has been shown to be a promising avenue due to favorable temperature and pressure limits, high capacity, and chemical tunability. This thesis focuses on using a carbon-based, bowl-like molecule known as a Buckybowl to act as a gas adsorbent. The bowllike nature of this structure has been shown to have stronger dispersion and electrostatic interactions on the concave side suggesting that it is a potential candidate for gas capture and release systems. In this study, the small gas molecules CH4, CO2, NO, and NO2 are explored computationally as adsorbates on to the Buckybowls corannulene and sumanene as well as the planar structure coronene. It is found that the bowl-up orientation of the Buckybowls, with respect to the adsorbate, has the strongest interaction energy (sumanene CH4, -5.6 kcal/mol) followed by coronene (-2.9 kcal/mol) and then the bowl-down configurations (sumanene CH4, -1.8 kcal/mol). Sumanene was found to have the strongest adsorption energies for these molecules (BU CO2, -6.1 kcal/mol) with binding to corannulene (BU CO2, -4.8 kcal/mol) and coronene (CO2, -3.7 kcal/mol) being weaker. The system studied were also found to exhibit stimulus-induced adsorption/desorption. Specifically, the Buckybowls were found to change selectivity towards specific adsorbates in response to an applied electric field as the interaction energy ordering was altered. Beyond atmospheric molecules, the ability of sumanene to adsorb respiratory irritants was also explored. It was found that for three potent irritants, 2-chlorobenzalmalonitrile, 1,6 hexamethylene diisocyanate, and toluene diisocyanate, the interaction energies are about -14 kcal/mol with attraction largely driven by electrostatic and dispersion effects. No significant energetic barriers due to structural changes were found indicating that sumanene could be a possible gas capture system for these chemical compounds.

ISBN: 9798672196312Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Ab initio investigations

Ab Initio Investigations of Gas Adsorption on Buckybowls.
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300 $a 93 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-06, Section: B.
500 $a Advisor: Lambrecht, Daniel;Jordan, Kenneth.
502 $a Thesis (Ph.D.)--University of Pittsburgh, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a Gas separation processes are prevalent in science and industries to isolate desired or remove undesired gases from mixtures. Of the various methods to perform this separation, surface adsorption has been shown to be a promising avenue due to favorable temperature and pressure limits, high capacity, and chemical tunability. This thesis focuses on using a carbon-based, bowl-like molecule known as a Buckybowl to act as a gas adsorbent. The bowllike nature of this structure has been shown to have stronger dispersion and electrostatic interactions on the concave side suggesting that it is a potential candidate for gas capture and release systems. In this study, the small gas molecules CH4, CO2, NO, and NO2 are explored computationally as adsorbates on to the Buckybowls corannulene and sumanene as well as the planar structure coronene. It is found that the bowl-up orientation of the Buckybowls, with respect to the adsorbate, has the strongest interaction energy (sumanene CH4, -5.6 kcal/mol) followed by coronene (-2.9 kcal/mol) and then the bowl-down configurations (sumanene CH4, -1.8 kcal/mol). Sumanene was found to have the strongest adsorption energies for these molecules (BU CO2, -6.1 kcal/mol) with binding to corannulene (BU CO2, -4.8 kcal/mol) and coronene (CO2, -3.7 kcal/mol) being weaker. The system studied were also found to exhibit stimulus-induced adsorption/desorption. Specifically, the Buckybowls were found to change selectivity towards specific adsorbates in response to an applied electric field as the interaction energy ordering was altered. Beyond atmospheric molecules, the ability of sumanene to adsorb respiratory irritants was also explored. It was found that for three potent irritants, 2-chlorobenzalmalonitrile, 1,6 hexamethylene diisocyanate, and toluene diisocyanate, the interaction energies are about -14 kcal/mol with attraction largely driven by electrostatic and dispersion effects. No significant energetic barriers due to structural changes were found indicating that sumanene could be a possible gas capture system for these chemical compounds.
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