Journal
APPLIED SURFACE SCIENCE
Volume 555, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149682
Keywords
Nitrogen reduction; Electrocatalysts; monolayer ZnO; Single atom catalysis
Categories
Funding
- National Natural Science Foundation of China [21773309, 21776315]
- Fundamental Research Funds for the Central Universities [19CX05001A, 20CX05010A]
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Efficient and sustainable ammonia production via electrochemical nitrogen reduction reaction (eNRR) requires low-cost catalysts with high stability, selectivity, and activity. Two single atom catalysts (SACs), V/ZnO and Mo/ZnO, have been identified using first-principles calculations as promising electrochemical catalysts for eNRR on a ZnO monolayer support.
Efficient and sustainable ammonia production via electrochemical nitrogen reduction reaction (eNRR) requires low-cost catalysts with high stability, high selectivity, and high activity. Using first-principles calculations, we assessed the eNRR activities of single atom catalysts (SACs) constructed with a transition metal atom TM substituting a Zn atom in ZnO monolayer (TM/ZnO). Three criteria, the SACs? stability, the selectivity of eNRR relative to hydrogen evolution, and the limiting potential, were adopted to screen efficient eNRR SACs among 17 different models. Two SACs, V/ZnO and Mo/ZnO, survived the screening. eNRR on both SACs proceeds along the distal pathway, with limiting potentials -0.26 and -0.65 V, at the first and last hydrogenation step, respectively. Electronic structure analysis demonstrated that the stable N?N triple bond was activated by the back-donation mechanism. Our results illustrate that ZnO monolayer is a non-toxic and low-cost SAC support for eNRR, while V/ZnO and Mo/ZnO are promising electrochemical catalysts to produce ammonia.
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