Unveiling M-N4-type catalysis on CO2 from density functional theory calculations of scandium-group, actinium and uranium porphyrazines

2026-08-12

PRE

Hao-Miao Ma

Hong-Xue Cai

Yong-Peng Shen

Hui-Liang Sun *

Qing-Jiang Pan *

郭元茹 (Yuan‐Ru Guo) *

DOI：10.1016/j.mcat.2026.116276

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• M-N4-type catalysis was explicitly modeled by low-valent d/f metal porphyrazines. • Metal-ligand cooperation is identified as the key driver in catalytically activating CO2. • Non-innocent Pz ligand dominates electron storage and transfer during CO2 reduction. • Sc(III) complex achieves CO2→CO conversion thermodynamically and kinetically. • Electron transfer is predominantly ligand-based rather than metal-centered.

Keywords:

d/f-metal porphyrazines

M-N4-type catalysis

CO2 interaction mechanism

Thermodynamics

DFT calculations

Unveiling M-N4-type catalysis on CO2 from density functional theory calculations of scandium-group, actinium and uranium porphyrazines

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