Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation

Inspired by the discovery of the special structures of Ti-doped boron nitride fullerenes [(2019) Nat Commun 10: 4908], we herein present a computational investigation of Ti(BN)(14) as a single-atom catalyst for CO oxidation. Density functional theory calculations suggested that the reaction may be effectively catalyzed at the Ti site following the Eley-Rideal mechanism, with the rate-determining barrier of 23.0 kcal/mol. The satisfactory catalytic activity along with the advantage of avoiding aggregation of the single atoms makes these novel nanocages promising cluster-based catalysts. [GRAPHICS] .

Automated summary

Inspired by the special structures of Ti-doped boron nitride fullerenes, this computational study investigated Ti(BN)(14) as a catalyst for CO oxidation, showing potential high catalytic activity and the advantage of avoiding aggregation of single atoms.