Theoretical insights into CO 2 reduction over ZIF-inspired metal–imidazole models: the role of active site nucleophilicity

RSC Advances, 2026

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DOI 10.1039/d6ra04539a
Data confidence 85 high
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Abstract

group. However, calculated hydrogen-adsorption thermodynamics do not exclude competitive HER. Ultimately, these findings establish that tuning ligand nucleophilicity and exploiting secondary-sphere stabilization are highly effective, rational design principles for developing next-generation metal-organic electrocatalysts.