What question did this study set out to answer?

This study aims to explore the electrocatalytic reduction of nitric oxide to hydroxylamine using single-atom catalysts.

DFT Study on EfficientElectrocatalytic Nitric OxideReduction to Hydroxylamine over TM/Ti3C2O2 in Aqueous Solution

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Randomized trial investigates nitric oxide reduction efficiency in aqueous solution, suggesting impactful catalytic designs.

This study aims to explore the electrocatalytic reduction of nitric oxide to hydroxylamine using single-atom catalysts.
Conducted density functional theory (DFT) calculations on 27 TM/Ti3C2O2 SACs.
Evaluated the impact of solvation effects on reaction pathways and product selectivity.
Assessed pH and reduction potential effects on the nitric oxide reduction reaction.
Cu/Ti3C2O2 emerged as the most effective SAC for nitric oxide reduction.
Gibbs free energy calculations revealed that solvation enhances N–O bond strength and boosts NORR activity.
Acidic conditions significantly favored the NORR process, increasing hydroxylamine selectivity.

Lin et al. (2026) studied this question.

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