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

Burrill, Daniel J.; Lambrecht, Daniel S.

doi:10.1039/d0cp02645j

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

Journal Article · Mon Oct 05 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d0cp02645j· OSTI ID:1893662

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University of Pittsburgh, PA (United States)
University of Pittsburgh, PA (United States); Florida Gulf Coast University, Fort Myers, FL (United States)

Here, the adsorption of nitric oxide and nitrogen dioxide (NO_x) 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 NO_x 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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); Research Corporation for Science Advancement; University of Pittsburgh; Florida Gulf Coast University

Grant/Contract Number:: 89233218CNA000001; CHE-1836552; 24053

OSTI ID:: 1893662

Report Number(s):: LA-UR-21-20517

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 39; Conference: ACS Spring 2021 ; 2021-04-05 - 2021-04-05 ;; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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