abstract
- © 2022 Published under licence by IOP Publishing Ltd.In this study Density Functional Theory (DFT) was used to explore the adsorption of NO, and NO2 molecules on a carbon nanostructure formed by an hexagonal semi-fullerene (C30) chemisorbed in a graphene layer doped with titanium, platinum or lithium. The NO molecule is chemisorbed for the Pt-doped system, with an adsorption energy of -4.28 eV. For the Ti-doped system, the NO molecule is physisorbed, with an energy of -0.401 eV. Finally, we found that the NO 2 molecule is physisorbed by the Li-doped system, with an adsorption energy of -0.163 eV.