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Title: Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release

Abstract

Here, the adsorption of nitric oxide and nitrogen dioxide (NOx) to the Buckybowls sumanene and corannulene was investigated. Binding energies were up to 1.8x larger than for coronene as the planar analogue, demonstrating the advantages of Buckybowls for gas adsorption. In agreement with previous reports on carbon dioxide and methane adsorption, the favorable binding energies for NOx were shown to be associated with the curvature of the Buckybowls. It is shown that applying an electric field along the bowl symmetry axis modifies the bowl curvatures and impacts adsorbate binding energies, including the potential to desorb adsorbates. As a proof of concept, it is shown that applying electric fields of different strengths and orientations selectively controls sumanene's preference to bind nitric oxide, nitrogen dioxide, and carbon dioxide, suggesting potential applications for dynamically tunable gas adsorption. Moreover, it is demonstrated that adsorbates can be desorbed by applying suitable electric field strengths, allowing cleaning of the Buckybowls for renewed usage.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. University of Pittsburgh, PA (United States)
  2. University of Pittsburgh, PA (United States); Florida Gulf Coast University, Fort Myers, FL (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); Research Corporation for Science Advancement; University of Pittsburgh; Florida Gulf Coast University
OSTI Identifier:
1893662
Report Number(s):
LA-UR-21-20517
Journal ID: ISSN 1463-9076
Grant/Contract Number:  
89233218CNA000001; CHE-1836552; 24053
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 22; Journal Issue: 39; Conference: ACS Spring 2021 ; 2021-04-05 - 2021-04-05 ;; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Burrill, Daniel J., and Lambrecht, Daniel S. Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release. United States: N. p., 2020. Web. doi:10.1039/d0cp02645j.
Burrill, Daniel J., & Lambrecht, Daniel S. Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release. United States. https://doi.org/10.1039/d0cp02645j
Burrill, Daniel J., and Lambrecht, Daniel S. 2020. "Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release". United States. https://doi.org/10.1039/d0cp02645j. https://www.osti.gov/servlets/purl/1893662.
@article{osti_1893662,
title = {Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release},
author = {Burrill, Daniel J. and Lambrecht, Daniel S.},
abstractNote = {Here, the adsorption of nitric oxide and nitrogen dioxide (NOx) to the Buckybowls sumanene and corannulene was investigated. Binding energies were up to 1.8x larger than for coronene as the planar analogue, demonstrating the advantages of Buckybowls for gas adsorption. In agreement with previous reports on carbon dioxide and methane adsorption, the favorable binding energies for NOx were shown to be associated with the curvature of the Buckybowls. It is shown that applying an electric field along the bowl symmetry axis modifies the bowl curvatures and impacts adsorbate binding energies, including the potential to desorb adsorbates. As a proof of concept, it is shown that applying electric fields of different strengths and orientations selectively controls sumanene's preference to bind nitric oxide, nitrogen dioxide, and carbon dioxide, suggesting potential applications for dynamically tunable gas adsorption. Moreover, it is demonstrated that adsorbates can be desorbed by applying suitable electric field strengths, allowing cleaning of the Buckybowls for renewed usage.},
doi = {10.1039/d0cp02645j},
url = {https://www.osti.gov/biblio/1893662}, journal = {Physical Chemistry Chemical Physics. PCCP},
issn = {1463-9076},
number = 39,
volume = 22,
place = {United States},
year = {Mon Oct 05 00:00:00 EDT 2020},
month = {Mon Oct 05 00:00:00 EDT 2020}
}

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