Screening single metal atom supported on h -BN as the efficient adsorptive desulfurization adsorbent

The adsorptive desulfurization (ADS) technique is efficient to removal of sulfur compounds from fuels under mild conditions. The hexagonal boron nitride ( h -BN) has been extensively applied in the ADS process as the adsorbent. To improve the adsorptive capacity and selectivity of BN material, the modification of the BN is necessary by doping heteroatoms. Herein, the rational design of the single transition metal (TM) atom (Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd) supported on the h -BN pristine and defective surface has been investigated by means of density functional theory. Our calculations revealed that both B-vacancy (V B ) and N-vacancy (V N ) of h -BN monolayer are good sites for anchoring the TM atoms. The adsorptions of dibenzothiophene and methylnaphthalene on the defective BN monolayer supporting TM are used to screen effective ADS adsorbents. Our results indicate Au/V N , Pt/V B , and Au/V B systems are suitable as the ADS adsorbents with excellent adsorption capacity and good selectivity for DBT. The charge analysis and reduced density gradient reveal that the superior selectivity will be ascribed to the formation of the S-TM bond coordination bond.