Publication date: 15th December 2025
The separate electrolysis of CO2 and nitrate and their co-electrolysis to produce urea are environmentally and industrially promising processes yet to be optimized. Indeed, the large number of electron transfers and bonds broken and made in every catalytic cycle render them visibly inefficient.
In this talk, I will first discuss some common pitfalls in the DFT-based modelling of these reactions and how to overcome them [1-3]. Moreover, I will expose the systematicity of cation effects on a wide variety of C1 species adsorbed on numerous metal electrodes and illustrate their combined effect on CO2 reduction [4]. Finally, I will show how Cu-O-I surface ensembles catalyze the electrocatalytic dimerization of acetylene to produce 1,3-butadiene [5].
References
[1] Urrego-Ortiz, Builes, Calle-Vallejo. ACS Catal. 2022, 12, 4784-4791.
[2] Urrego-Ortiz, Builes, Illas, Bromley, Figueiredo, Calle-Vallejo. Commun. Chem. 2023, 6, 196.
[3] Urrego-Ortiz, Builes, Illas, Calle-Vallejo. EES Catal. 2024, 2, 157-179.
[4] Sargeant, Rodriguez, Calle-Vallejo. ACS Catal. 2024, 14, 8814-8822.
[5] Teh, Romeo, Xi, Rowley, Illas, Calle-Vallejo, Yeo. Nat. Catal. 2024, 7, 1382-1393.
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