Stability and electronic structure of iron nanoparticle anchored on defective hexagonal boron nitrogen nanosheet: A first-principle study

By first-principle methods, we investigate the stability and electronic structures of Fe13 nanoparticles anchored on hexagonal boron nitrogen nanosheets (h-BNNSs) with monovacancy defect sites. It is found that the defect sites such as boron and nitrogen vacancy significantly increase the adsorption energies of Fe13, suggesting that the supported Fe13 nanoparticles should be very stable against sintering at high temperatures. From the calculated density of states, we testify that the strong interaction is attributed to the coupling between the 3d orbitals of Fe atoms with the sp2 dangling bonds at the defect sites. The Bader charge and differential charge density analyses reveal that there is significant charge redistribution at the interface between Fe13 and the substrates, leading to positive charges located on most of the Fe atoms. Additionally, our results show that the strong binding of the nanoparticle results in the upshift of d-band center of Fe13 toward the Fermi level, thus making the surface Fe atoms with higher reactivity. This work gives a detailed understanding the interaction between Fe13 nanoparticle and defective h-BNNS and will provide helpful instructions in the design and synthesis of supported Fe-based catalysts in heterogeneous catalysis.