Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices
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Fecha
2023-04Autor
Romeo, Eleanora
Lezana Muralles, María Fernanda
Illas, Francesc
Calle Vallejo, Federico
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ACS Applied Materials & Interfaces 15(18) : 22176-22183 (2023)
Resumen
Electrocatalytic reduction of oxidized nitrogen compounds (NOx) promises to
help rebalance the nitrogen cycle. It is widely accepted that nitrate reduction to NH4+/NH3
involves NO as an intermediate, and NO hydrogenation is the potential-limiting step of NO
reduction. Whether *NO hydrogenates to *NHO or *NOH is still a matter of debate, which
makes it difficult to optimize catalysts for NOx electroreduction. Here, “catalytic matrices” are
used to swiftly extract features of active transition metal catalysts for NO electroreduction. The
matrices show that active catalysts statistically stabilize *NHO over *NOH and have
undercoordinated sites. Besides, square-symmetry active sites with Cu and other elements may
prove active for NO electroreduction. Finally, multivariate regressions are able to reproduce
the main features found by the matrices, which opens the door for more sophisticated
machine-learning studies. In sum, catalytic matrices may ease the analysis of complex
electrocatalytic reactions on multifaceted materials.