A DFT Study of Hydrogen Adsorption on h-BN: Boron Doping Effects

Abstract

In the paper, we have theoretically studied the adsorption of a hydrogen molecule on hexagonal boron nitride (h-BN), boron-rich h-BN, and the h-BN/graphene heterostructure by using standard GGA PBE as well as dispersion-corrected PBE-D3 and B3LYP-D3 density functionals. The coronene molecule (C24H12) has been adopted as a graphene model system. As the h-BN structure we use B12N12H12 model. As the boron rich models, we involve B13N11H12, B14N10H12, and B15N9H12. For the h-BN/graphene heterostructure we use the C18B3N3H12 model. It has been founded that the dispersion interactions make an important contribution to the hydrogen adsorption energy (Ea). For h-BN, the step-by-step substitution of nitrogen with boron atoms modifies Ea values. However, these changes are rather moderate. All three methods used predict the considerable increase in Ea for the h-BN/graphene heterostructure, especially when the horizontal configuration is considered. The results of this work indicate that the introduction of the small amount of atoms with different electronegativities in one adsorbent structure may substantially increase Ea, but the increment is strongly dependent on the configuration of the interacting species. We believe that some of the considerations, derived in our work, will contribute to a deeper insight into hydrogen adsorption phenomena and development of new materials for hydrogen storage.

Reactivity Indices for the Coronene Nanocrystals and Their Derivatives: Modeling Approach

“…It has further uses in engineering and material sciences, including nanoscience materials and electronics, which cover numerous areas of investigation dealing with things that are scaled in nanometers and that are expected to change the manufacturing sector in the coming decades (Müller and Gubbins, 1998;MacDonell and Schuurman, 2018;Cygan, 2001;Mekky, 2020). Computational software has proven to be an important exploratory tool, and our plan is to bring this technology to the classroom and apply it to examining the doping of nitrogen and boron into carbon compounds (Amin and Deraz 2000;Petrushenko, 2019;Zhu et al, 2018).…”