A Cost‐Effective Pd‐Doped Cu Bimetallic Materials to Tuning Selectivity and Activity Using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene

Riguang Zhang; Bo Zhao; Lixia Ling; Anjie Wang; Christopher K. Russell; Baojun Wang; Maohong Fan

Index: 10.1002/cctc.201701899

Full Text: HTML

Abstract

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 ensemble for cost‐effective Pd‐doped Cu catalyst is acted as active sites to investigate the activity and selectivity towards the efficient removal of acetylene from ethylene 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 selectivity and activity of C2H4 formation caused by adjusting the catalyst surface electronic structure. Moreover, the surface d‐band center of 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.