Enhanced Nitrate-to-Ammonia Activity on Copper–Nickel Alloys via Tuning of Intermediate Adsorption
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Abstract
Electrochemical conversion of nitrate (NO3–) into ammonia (NH3) recycles nitrogen and offers a route to the production of NH3, which is more valuable than dinitrogen gas. However, today’s development of NO3– electroreduction remains hindered by the lack of a mechanistic picture of how catalyst structure may be tuned to enhance catalytic activity. Here we demonstrate enhanced NO3– reduction reaction (NO3–RR) performance on Cu50Ni50 alloy catalysts, including a 0.12 V upshift in the half-wave potential and a 6-fold increase in activity compared to those obtained with pure Cu at 0 V vs reversible hydrogen electrode (RHE). Ni alloying enables tuning of the Cu d-band center and modulates the adsorption energies of intermediates such as *NO3–, *NO2, and *NH2. Using density functional theory calculations, we identify a NO3–RR-to-NH3 pathway and offer an adsorption energy–activity relationship for the CuNi alloy system. This correlation between catalyst electronic structure and NO3–RR activity offers a design platform for further development of NO3–RR catalysts.
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The record
- Venue
- Journal of the American Chemical Society
- Topic
- Ammonia Synthesis and Nitrogen Reduction
- Field
- Chemical Engineering
- Canadian institutions
- University of Toronto
- Funders
- Natural Sciences and Engineering Research Council of CanadaMitacsUniversity of TorontoGovernment of CanadaOffice of ScienceGovernment of OntarioCanadian Light SourceCanadian Institute for Advanced ResearchArgonne National LaboratoryOntario Centres of ExcellenceU.S. Department of Energy
- Keywords
- ChemistryCatalysisAdsorptionElectrochemistryNickelAmmoniaAlloyCopperNitrateInorganic chemistryHydrogenAmmonia productionDensity functional theoryElectrodePhysical chemistryComputational chemistryOrganic chemistry
- Has abstract in OpenAlex
- yes