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swabs.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 d
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