Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 2(22), p. 890-895, 2020
DOI: 10.1039/c9cp04885e
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Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor
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Abstract
By using the pyramidalization angle as a localized geometric descriptor for oxygen reduction reaction (ORR) activity of carbon nanotubes (CNTs), we show the ORR activity of these systems can be readily predicted with mere structural optimization of CNTs.