Comparative Study Of Halogen-Doped (X=Cl, Br, I) Hexagonal Boron Nitride: A Promising Strategy To Enhance The Capacity Of Adsorptive Desulfurization

Heteroatom doping is an effective strategy to improve the performance of adsorbents. Here, a comparative study of halogen-doped (X=(sic)Cl, Br, I) hexagonal boron nitride (h-BN) materials has been systematically performed by density functional theory (DFT) and quantum analytic methods. There are four possible doped sites for h-BN, such as edge_B, edge_N, B vacancy (Bv) and N vacancy (N-v). DFT results show that the doping stability for these sites are as follows: edge_B > edge_N > N-v > Bv. Moreover, higher content of halogen-doped h-BN have also been considered. For the adsorptive desulfurization performance, the adsorption strength of dibenzothiophene (DBT) is estimated on all halogen-doped h-BN materials. Results show that all of the halogen-doped h-BN materials possess higher adsorptive desulfurization performance. Quantum analytic methods prove that the higher adsorptive desulfurization performance originates from the additional X...H-C hydrogen bonding interaction while the pi-pi interaction is maintained.