Journal of Materials Science, Vol.53, No.6, 4540-4553, 2018
Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene
Motivated by experimental observation of B-36 borophene as a molecular model of bulk boron, here, we report the impact of nitrogen substitution on the electronic and chemical properties of neutral and anionic B-36 clusters. Three N-doped configurations resulted from nitrogen substitution at different positions with respect to the central hexagonal hole of B-36 are considered. The effect of N-doping on the structure, curvature, and pi bonding pattern of the B-36 is analyzed. High level of N-dopant enhances the curvature, and the cluster adopts a buckled form. We also study the binding strength between alkali metals with the pristine and N-doped substrates. Moreover, the adsorption properties of metallized substrates toward H-2 molecule are explored, highlighting the role of dopant. Depending on the type of metal and the nitrogen content, the H-2 adsorption energies vary in the range between - 0.11 and - 0.21 eV which fall into the range for the practical applications.