Cost-Effective Palladium-Doped Cu Bimetallic Materials to Tune Selectivity and Activity by using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene

The catalytic activity and selectivity of cost-effective noble-metal-doped common metal materials strongly depend on the doped atom ensemble in specific arrangements to provide active sites. In this study, aiming at insight into the doped atom ensembles as active sites for tuning the selectivity and activity towards the target reaction, different doped noble metal Pd atom ensembles for cost-effective Pd-doped Cu catalysts act as active sites to investigate the activity and selectivity towards the efficient removal of acetylene from ethylene by using density functional theory calculations. The results show that an ensemble composed of one surface and its joint sublayer Pd atoms in the Cu catalyst as active sites enhance both the selectivity and activity of C₂H₄ formation caused by adjusting the catalyst surface electronic structure. Moreover, the surface d-band center of the Pd-doped Cu catalyst can act as an effective “descriptor” for the rapid screening of catalytic activity in the design of improved catalysts with the noble-metal-doped common metal. Further, the ensemble composed of one surface and its joint sublayer doped Pd atoms as active sites in the cost-effective Pd-doped Cu bimetallic catalysts is an efficient approach to finely tune the activity and selectivity towards the efficient removal of acetylene from ethylene.