Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313893814> ?p ?o ?g. }
- W4313893814 endingPage "1005" @default.
- W4313893814 startingPage "994" @default.
- W4313893814 abstract "Electrochemical nitrate reduction reaction (NO3RR) has promise for both nitrogen pollution management and low-temperature ammonia production instead of the conventional Haber–Bosch process. Nevertheless, it relies on electrocatalysts with controllable reaction pathways and product selectivity. Herein, we design novel homonuclear double-atom catalysts (DACs) supported on N-doped graphene (TM2/N6-G) as potential NO3RR catalysts using first-principles calculations. The results reveal that Cr2/N6-G, Mn2/N6-G, and Cu2/N6-G serve as the most promising NO3RR catalysts, as they exhibit stability, excellent activity, high selectivity (faradic efficiency of >61.28%), and low limiting potentials (−0.46, −0.45, and −0.36 V for Cr2/N6-G, Mn2/N6-G, and Cu2/N6-G, respectively). In addition, multiple-level descriptors and volcano plots provide insight into the origin of NO3RR activity and enable fast prescreening among numerous candidates. Furthermore, considerable potential energy barriers are found in the formation of byproducts NO2, NO, and N2O, validating their high selectivity. The conversion of nitrate to ammonia is more competitive than the hydrogen evolution reaction on Cr2/N6-G, Mn2/N6-G, and Cu2/N6-G possessing a lower limiting potential. This study provides a guideline for the rational design of highly active, selective, and durable electrocatalysts in NO3RR." @default.
- W4313893814 created "2023-01-10" @default.
- W4313893814 creator A5012707510 @default.
- W4313893814 creator A5053563558 @default.
- W4313893814 date "2023-01-09" @default.
- W4313893814 modified "2023-10-12" @default.
- W4313893814 title "Mechanistic Understanding of the Electrocatalytic Nitrate Reduction Activity of Double-Atom Catalysts" @default.
- W4313893814 cites W1650728208 @default.
- W4313893814 cites W1966750682 @default.
- W4313893814 cites W1981368803 @default.
- W4313893814 cites W1992023766 @default.
- W4313893814 cites W2018459257 @default.
- W4313893814 cites W2036113194 @default.
- W4313893814 cites W2043390423 @default.
- W4313893814 cites W2044591029 @default.
- W4313893814 cites W2055563809 @default.
- W4313893814 cites W2064262385 @default.
- W4313893814 cites W2071955309 @default.
- W4313893814 cites W2072155013 @default.
- W4313893814 cites W2089625151 @default.
- W4313893814 cites W2092157292 @default.
- W4313893814 cites W2162393583 @default.
- W4313893814 cites W2167035995 @default.
- W4313893814 cites W2230728100 @default.
- W4313893814 cites W2315205495 @default.
- W4313893814 cites W2586571084 @default.
- W4313893814 cites W2619545307 @default.
- W4313893814 cites W2767966656 @default.
- W4313893814 cites W2803438242 @default.
- W4313893814 cites W2803724286 @default.
- W4313893814 cites W2804705815 @default.
- W4313893814 cites W2894244299 @default.
- W4313893814 cites W2909429646 @default.
- W4313893814 cites W2920912088 @default.
- W4313893814 cites W2946645832 @default.
- W4313893814 cites W2953751935 @default.
- W4313893814 cites W2955147122 @default.
- W4313893814 cites W2995183510 @default.
- W4313893814 cites W3001919290 @default.
- W4313893814 cites W3007099140 @default.
- W4313893814 cites W3025152005 @default.
- W4313893814 cites W3027504699 @default.
- W4313893814 cites W3044598303 @default.
- W4313893814 cites W3089265124 @default.
- W4313893814 cites W3093235607 @default.
- W4313893814 cites W3098146228 @default.
- W4313893814 cites W3098931445 @default.
- W4313893814 cites W3113678415 @default.
- W4313893814 cites W3132688281 @default.
- W4313893814 cites W3154334064 @default.
- W4313893814 cites W3156836331 @default.
- W4313893814 cites W3160702750 @default.
- W4313893814 cites W3186793128 @default.
- W4313893814 cites W3198166641 @default.
- W4313893814 cites W3198429689 @default.
- W4313893814 cites W3199721463 @default.
- W4313893814 cites W3207341554 @default.
- W4313893814 cites W3212240724 @default.
- W4313893814 cites W4205620697 @default.
- W4313893814 cites W4211010779 @default.
- W4313893814 cites W4224274164 @default.
- W4313893814 cites W4224286718 @default.
- W4313893814 cites W4281627420 @default.
- W4313893814 cites W4288772852 @default.
- W4313893814 doi "https://doi.org/10.1021/acs.jpcc.2c05668" @default.
- W4313893814 hasPublicationYear "2023" @default.
- W4313893814 type Work @default.
- W4313893814 citedByCount "3" @default.
- W4313893814 countsByYear W43138938142023 @default.
- W4313893814 crossrefType "journal-article" @default.
- W4313893814 hasAuthorship W4313893814A5012707510 @default.
- W4313893814 hasAuthorship W4313893814A5053563558 @default.
- W4313893814 hasConcept C118792377 @default.
- W4313893814 hasConcept C147789679 @default.
- W4313893814 hasConcept C161790260 @default.
- W4313893814 hasConcept C171250308 @default.
- W4313893814 hasConcept C17525397 @default.
- W4313893814 hasConcept C178790620 @default.
- W4313893814 hasConcept C185592680 @default.
- W4313893814 hasConcept C192562407 @default.
- W4313893814 hasConcept C21951064 @default.
- W4313893814 hasConcept C2776382133 @default.
- W4313893814 hasConcept C2776384668 @default.
- W4313893814 hasConcept C52859227 @default.
- W4313893814 hasConceptScore W4313893814C118792377 @default.
- W4313893814 hasConceptScore W4313893814C147789679 @default.
- W4313893814 hasConceptScore W4313893814C161790260 @default.
- W4313893814 hasConceptScore W4313893814C171250308 @default.
- W4313893814 hasConceptScore W4313893814C17525397 @default.
- W4313893814 hasConceptScore W4313893814C178790620 @default.
- W4313893814 hasConceptScore W4313893814C185592680 @default.
- W4313893814 hasConceptScore W4313893814C192562407 @default.
- W4313893814 hasConceptScore W4313893814C21951064 @default.
- W4313893814 hasConceptScore W4313893814C2776382133 @default.
- W4313893814 hasConceptScore W4313893814C2776384668 @default.
- W4313893814 hasConceptScore W4313893814C52859227 @default.
- W4313893814 hasFunder F4320321558 @default.
- W4313893814 hasIssue "2" @default.