Atomic Cu and Ni anchoring on h-BN for O2 activation and subsequent oxidative desulfurization

The rational design of the single transition metal atoms (Cu and Ni) anchoring on the boron nitride (TM-BN) pristine and defective monolayer has been investigated by means of density functional theory. Our calculations revealed that both B-vacancy (VB) and N-vacancy (VN) on BN monolayer are good sites for trapping Cu and Ni atoms. TM/VN and TM/h-BN systems exhibit high catalytic activity toward O2 activation and subsequent oxidative desulfurization (ODS) reactions. Considering the stability, the TM/VN is expected to be a good catalyst for ODS process.