Dual-Atom Catalyst with N-Colligated Zn1Co1 Species as Dominant Active Sites for Propane Dehydrogenation

Dual-atom catalysts (DACs) with paired active sites can provide unique intrinsic properties for heterogeneous catalysis, but the synergy of the active centers remains to be elucidated. Here, we develop a high-performance DAC with Zn 1 Co 1 species anchored on nitrogen-doped carbon (Zn 1 Co 1 /NC) as the dominant active site for the propane dehydrogenation (PDH) reaction. It exhibits several times higher turnover frequency (TOF) of C 3 H 8 conversion and enhanced C 3 H 6 selectivity compared to Zn 1 /NC or Co 1 /NC with only a single-atom site. Various experimental and theoretical studies suggest that the enhanced PDH performance stems from the promoted activation of the C–H bond of C 3 H 8 triggered by the electronic interaction between Zn 1 and Co 1 colligated by N species. Moreover, the dynamic sinking of the Zn 1 site and rising of the Co 1 site, together with the steric effect of the dissociated H species at the bridged N during the PDH reaction, provides a feasible channel for C 3 H 6 desorption through the more exposed Co 1 site, thereby boosting the selectivity. This work provides a promising strategy for designing robust hetero DACs to simultaneously increase activity and selectivity in the PDH reaction.