Alkali cations and H2 molecules on BN-doped carbon nanoflakes: Theoretical study

Abstract

Non-covalent interactions of two cations (Li+ and Na+) and hydrogen molecules with coronene and hexagonal boron nitride models as well as their heterostructures (mBNC and pBNC) were studied by using a set of theoretical methods. It was shown that the shapes of boron nitride moieties in the graphene-like framework have a strong influence on the cation-π interactions. Decomposition of the interaction energy (Eint) was classified as consisting mainly of the inductive energy term (Eind), which is followed by the electrostatic term (Eel). Hydrogen adsorption, however, depends strongly on both these terms, and in the case of numerous adsorbed H2 molecules, the dispersion interactions (Edisp) are also of importance. The assessed hydrogen capacity of studied structures reaches 5.5 wt%. The present investigation explicitly shows that cation-π and, in some cases, hydrogen adsorption properties can be easily modified by a B and N atoms introduction in the carbon nanoflakes, and, hence, it establishes the route to the remarkable adsorbent materials.