Engineering the D-Band Center of PdCu Catalysts by Atomic Ordering for Superior Hydrodechlorination Catalysis

Chlorinated volatile organic compounds (CVOCs) hydrodechlorination is hindered by chlorine poisoning and the instability of monometallic catalysts, limiting their practical application. In this work, long-range ordered PdCu intermetallic compounds were synthesized via a microwave-assisted method. Characterization confirmed that microwave treatment induced strong Pd–Cu electronic interactions and lattice ordering, thereby facilitating the formation of intermetallic phases. Catalytic evaluations demonstrated that the PdCu/C-Ordered catalyst achieved an ethane production rate of 4.47 mmol·g cat –1 ·h –1 at 300 ° C with an apparent activation energy of 31.28 kJ/mol, while maintaining exceptional stability over a 300 h continuous operation. Density functional theory (DFT) calculations further elucidated that the intermetallic phase, characterized by a d-band center positioned closer to the Fermi level, exhibited enhanced reactant adsorption and activation capabilities. Concurrently, it significantly lowered the HCl desorption energy barrier, thereby effectively mitigating chlorine poisoning effects. This research provides a novel pathway for the design of high-efficiency hydrodechlorination catalysts based on the precise regulation of electronic structures.