Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11441
Abstract: First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC3) monolayer with point and topological defects as an anode mate... read more here.
Keywords: defect induced; bc3 monolayer; stone wales; induced performance ... See more keywords
Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC3 monolayer: A Promising Candidate for Metal-free Photocatalysts
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.8b01998
Abstract: By employing first-principles computations and particle-swarm optimization calculations, we theoretically confirmed the honeycomb geometry of experimentally realized BC3 sheet, which is constructed by the hexagonal carbon-ring fragments surrounded by six boron atoms and has pronounced… read more here.
Keywords: honeycomb bc3; free photocatalysts; monolayer; bc3 monolayer ... See more keywords