Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization.

Hexagonal boron nitride (h-BN) has been used as adsorbent for many chemical applications. The doping strategy is an efficient way to enhance the adsorptive capacity. In the present work, the F-doped h-BN material was investigated by density functional theory (DFT). Five possible F doping h-BNF adsorbents were firstly considered. Results show that only the F_e_B and F_t_B models are thermodynamically favorable. The adsorptive energies of DBT for these five h-BNF materials are all enhanced as compared to the pristine h-BN. Then 2F doping h-BNF adsorbents were also explored. Results show that the combinations of F_e_B and F_t_B are still thermodynamically favorable. Moreover, adsorbents which contain F_t_B exhibits better adsorptive performance, especially the combination of F_t_B + F_t_B. Last, several quantum analysis schemes have been employed to analyze the interaction nature between h-BNF and DBT. Results show that F⋯H-C hydrogen bond, the π-π interaction, and strong electrostatic F⋯S-C interaction plays important roles during adsorptive desulfurization (ADS) process. This work proposed a promising strategy to enhance the capacity of ADS.