Abstract
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 CH 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 non-oxidative dehydrogenation.
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