Theoretical Investigation of On-Purpose Propane Dehydrogenation over the Two-Dimensional Ru–Pc Framework

The on-purpose dehydrogenation of light alkanes has received considerable interest for producing olefins from abundant and cheap feedstock. The prevalent catalysts have been limited to Pt–Sn/Al2O3 and Cr2O3/Al2O3. In this work, we demonstrate by density functional theory that two-dimensional Ru–phthalocyanine (2D Ru–Pc) is a potential single-atom catalyst for selective alkene production via direct C–H bond activations. By analyzing the reaction pathways and the electronic structures of the transition states, we show that the catalytic origin of 2D Ru–Pc in C–H bond activations is the highly exposed d orbitals of the single Ru atom. The alkene selectivity can be attributed to the weak Ru−π binding interaction between the produced alkene and the 2D Ru–Pc catalyst. The distinct catalytic selectivity of such a 2D Ru–Pc catalyst may inspire further investigations of selective dehydrogenation of light alkanes on single-metal catalysts.