Anchoring of transition metals to CN as efficient single-atom catalysts for propane dehydrogenation

The behavior of single-atom catalysts formed by g-CN monolayer doped with various transition metal atoms during propane dehydrogenation is investigated systematically by first principles calculation. The results show that TM atoms could be anchored firmly on g-CN, and especially, Cr@g-CN can keep the structure intact with a small energy fluctuation in different temperatures and exhibits good catalytic properties. Surprisingly, the reaction energy of the first C-H bond rupture of propane and the adsorption energy of propylene in Cr@g-CN is as low as 0.67 eV and -0.43 eV, respectively. Our work offers an opportunity and guidance for propane nonoxidative dehydrogenation.

Automated summary

In this study, the behavior of single-atom catalysts formed by g-CN monolayer doped with various transition metal atoms during propane dehydrogenation was systematically investigated using first principles calculation. The results demonstrate that Cr@g-CN exhibits excellent catalytic properties and provides an opportunity and guidance for propane nonoxidative dehydrogenation.