C-doped boron nitride fullerene as a novel catalyst for acetylene hydrochlorination: a DFT study

Density functional theory calculations were used to investigate the mechanism of acetylene hydrochlorination separately catalyzed by un-doped B12N12 and carbon-doped BN fullerene (B12-nN11+nC (n = 0, 1)). We have discovered that carbon-doped BN clusters displayed extraordinary catalyst performance for acetylene hydrochlorination compared with un-doped B12N12 clusters. C2H2 was adsorbed onto B12-nN11+ nC (n = 0, 1) clusters prior to HCl and then formed three adsorption states. The first two states were in a trans configuration, in which the two H atoms of C2H2 were on opposite sides of the C=C bond; the third state was a cis configuration, in which the two H atoms were on the same side of the C=C bond. Afterwards, we illustrated three possible pathways with corresponding transition states. In particular, the minimum energy pathway R1 based on the B11N12C catalyst had an energy barrier as low as 36.08 kcal mol(-1), with only one transition state.