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Computational examination of transition metal-salen complexes for the reduction of CO2



Gavin McCarver, Taner N. Yildirim, Wei Zhou


In this comprehensive study, we investigated the catalytic potential of seven transition metal-salen (TM-salen) complexes for the reduction of carbon dioxide (CO2) using ab initio methods. Our findings revealed distinct catalytic behavior among the TM-salen complexes, driven by their electronic and geometric properties. The reduction of hydrogen to H2 was most favorable on Mn-salen and Cu-salen complexes, indicating potential competition with CO2 reduction. Notably, later TM-salen complexes (Co, Ni, Cu, Zn) exhibited higher energy requirements for the initial CO2 reduction, whereas Mn- and Fe-salen complexes demonstrated potential-controlled selectivity, favoring CO2 reduction beyond HCOOH at specific thresholds. Our results highlight Cr-salen and Fe-salen complexes as promising candidates for the CO2 reduction reaction (CO2RR) catalysts due to their reduced competition with hydrogen reduction and low limiting potentials for CO2 reduction. Furthermore, the distinct reaction profiles of TM-salen complexes offer valuable insights for the design and development of efficient catalysts for sustainable CO2 conversion and other chemical transformations. These findings provide a foundation for further exploration and optimization of TM-salen complexes as viable catalysts in environmental and energy-related applications.
Journal of Molecular Catalysis


Catalysis, CO2 Reduction, DFT


McCarver, G. , Yildirim, T. and Zhou, W. (2024), Computational examination of transition metal-salen complexes for the reduction of CO2, Journal of Molecular Catalysis, [online],, (Accessed April 23, 2024)
Created March 1, 2024, Updated March 11, 2024