Selective adsorption desulfurization by single Al atom anchoring on the surface of hexagonal boron nitride through S[sbnd]Al coordination.

[Display omitted] • The species which Al atom anchoring on B site of h-BN is more stable. • The Al_edge_B 1 and Al_edge_B 2 species is more stable than other forms for Al-BN-SAAs. • All Al-BN-SAAs have superior ADS performance than pristine h-BN. • The enhanced performance is attributed to the newly formed S Al coordination bond. A concept of single atom adsorbents (SAAs) is proposed to the fields of highly selective adsorption desulfurization from diesel. Here, SAAs with the Al atom anchoring on the surface of hexagonal boron nitride have been systematically explored by density functional theory. Firstly, all the possible doping sites have been considered and their stabilities have been discussed by the doped energy. Additionally, the activity and selectivity for the adsorptive desulfurization of these Al-based SAAs have been predicted. Results show that all the Al-based SAAs can enhance the activity and selectivity of adsorptive desulfurization due to the newly formed S-Al coordination bond. We hope this work can provide a reliable theoretical foundation for the design of SAAs with higher adsorptive activity and superior selectivity. [ABSTRACT FROM AUTHOR]