The data of the article "Density Functional Theory Computation of Mo-adsorbed Two-simensional Boron-nitrogen Monolayers for Nitrogen Reduction Reaction"

In this work, the density functional theory calculations were performed to investigate the NRR performance of Mo-adsorbed B2N, B3N and B4N monolayers. The strong interaction between Mo and its substrate ensures the good stability, as reflected by the binding energies of –8.39, –5.91 and –6.75 eV for Mo-adsorbed B2N, B3N and B4N monolayers, respectively.

Furthermore, such The adsorbed Mo sites are able to activate the N2 molecule, elongating the N≡N bond length from 1.108 Å in the gas phase to 1.128, 1.132 and 1.132 Å on Mo-B2N, Mo-B3N and Mo-B4N, respectively. Free energy profiles analysis reveals that, the thermodynamic barriers are 1.21, 1.07 and 0.61 eV for Mo-B2N, Mo-B3N and Mo-B4N, with Mo-B4N exhibiting the highest activity. This trend clearly demonstrates that the Mo reactivity is well-tuned by its coordination.