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Updated: Mar 19, 2026
![[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F59739.jpg&w=3840&q=50)
[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst
Published on: May 21, 2019
Dual-Ligand Engineering Induces Partial Cu(0) Character in a 2-Electron [Cu8H4(PPh2Py)2(PPh2Py-CH3)4]2+ Cluster for
Hang Yu1, Guodong Sun2, Huijuan Deng1
1Institutes of Physical Science and Information Technology, Key Laboratory of Structure and Functional Regulation of Hybrid Materials (Anhui University), Ministry of Education, Hefei 230601, P. R. China.
None:
Copper-based nanoclusters are promising electrocatalysts for CO2 reduction (eCO2RR), where the surface structure and electronic properties critically determine performance. The introduction of the PPh2Py-CH3 ligand effectively tailors the Cu8 surface, modulating its electronic configuration and optimizing the eCO2RR activity. Coprotection with PPh2Py and PPh2Py-CH3 enables the synthesis of the two-electron cluster [Cu8H4(PPh2Py)2(PPh2Py-CH3)4]2+. Compared with the isostructural zero-electron [Cu8H6(PPh2Py)6]2+ and [Cu8H6(PPh3)2(PPh2Py-CH3)4]2+ analogues, the two-electron form exhibits concurrent geometric and electronic modulation, along with fewer hydrides. Electrochemical measurements reveal that [Cu8H4(PPh2Py)2(PPh2Py-CH3)4]2+ achieves the highest CO Faradaic efficiency (80.0% at -1.0 V vs RHE), outperforming the other clusters. Density functional theory calculations attribute this enhancement to the low atomic dipole-corrected Hirshfeld atomic charge (ADCH) and partial Cu(0) character of the active site, which facilitates CO2 adsorption and lowers the *COOH formation barrier. This work demonstrates that ligand-induced surface reconstruction is an effective approach to tune Cu cluster catalysts for the high-performance eCO2RR.
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