Comparative Analysis of Hydrogen Molecule Interaction with B-Au and N-Au Co-Doped Graphene Nanoribbons: DFT Insights

Abstract

In the present study, B and N atoms are co-doped with Au atom in graphene nanoribbons and has been analysed for hydrogen molecule interaction with the aid of Density Functional Theory. A comparative analysis is carried out between N-AuG and B-AuG substrate towards H2 molecule. The structural as well as electronic properties of the optimized structures have been studied. Different theoretical parameters which include adsorption energy, charge redistribution, and bandgap analysis have been computed to determine the effectiveness of substrate.