Unraveling the effects of O-doping into h-BN on the adsorptive desulfurization performance by DFT calculations

Adsorptive desulfurization (ADS) by hexagonal boron nitride (h-BN) is a promising technology to remove the sulfur compounds from fuels. In the present work, the dibenzothiopehene (DBT) adsorption strength on the pristine and O-doped h-BN monolayer has been investigated by density functional theory (DFT) calculations. A series of monoatomic and diatomic doping forms at different positions and contents have been constructed. According to the calculational results, all the O-doping forms can enhance the ADS performance. Among them, it is found that O-bri-B-N and OH-top-B doping models mainly contribute to the enhancement of the ADS performance. Additionally, as the doping content increases, the ADS performance can also be enhanced. By employing quantum chemical analysis, the enhancement mechanism is ascribed to the newly formed O center dot center dot center dot H-C hydrogen bond, while the pi-pi interaction is still maintained. Therefore, we proposed that the O-doped boron nitride material can be applied to diesel adsorptive desulfurization.