Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313641346> ?p ?o ?g. }
- W4313641346 endingPage "4809" @default.
- W4313641346 startingPage "4803" @default.
- W4313641346 abstract "The exploration of efficient single-atom catalysts provides a prospective pattern for the sustainable development of electrocatalytic nitrogen fixation. We systematically researched the nitrogen reduction properties of catalysts with a single transition metal (TM) atom sandwiched between BN-doped graphdiyne and graphdiyne (labeled BN-TM-G) by first-principles calculations. The TM atom in the novel sandwich structure provides electrons to the adjacent B atom, which acts as the active site, thus driving the fixation and reduction of N2. In the BN-TM-G system, the NRR catalytic activity is bound up with the positive charge polarization level of the TM atom. Among them, BN-Sc-G, BN-Ti-G, BN-V-G, and BN-Cr-G systems showed higher catalytic ability, and the competitive HER was inhibited. In particular, the lowest limiting potential of BN-Cr-G is -0.63 V is promising for the NRR catalyst." @default.
- W4313641346 created "2023-01-07" @default.
- W4313641346 creator A5002533168 @default.
- W4313641346 creator A5029328824 @default.
- W4313641346 creator A5051672606 @default.
- W4313641346 creator A5064408814 @default.
- W4313641346 creator A5069171404 @default.
- W4313641346 creator A5069294598 @default.
- W4313641346 creator A5072097629 @default.
- W4313641346 date "2023-01-01" @default.
- W4313641346 modified "2023-10-14" @default.
- W4313641346 title "Single-metal atom sandwiched by graphdiyne and BN-doped graphdiyne sheets as an electrocatalyst for nitrogen reduction: a first-principles study" @default.
- W4313641346 cites W1967883617 @default.
- W4313641346 cites W1974324776 @default.
- W4313641346 cites W1979544533 @default.
- W4313641346 cites W1981368803 @default.
- W4313641346 cites W1981432390 @default.
- W4313641346 cites W2010571276 @default.
- W4313641346 cites W2036113194 @default.
- W4313641346 cites W2052606906 @default.
- W4313641346 cites W2060023027 @default.
- W4313641346 cites W2073223588 @default.
- W4313641346 cites W2079105963 @default.
- W4313641346 cites W2092157292 @default.
- W4313641346 cites W2119607070 @default.
- W4313641346 cites W2146546128 @default.
- W4313641346 cites W2148707525 @default.
- W4313641346 cites W2167035995 @default.
- W4313641346 cites W2314907577 @default.
- W4313641346 cites W2739023435 @default.
- W4313641346 cites W2742693693 @default.
- W4313641346 cites W2744886316 @default.
- W4313641346 cites W2759070448 @default.
- W4313641346 cites W2766900991 @default.
- W4313641346 cites W2767966656 @default.
- W4313641346 cites W2802993037 @default.
- W4313641346 cites W2803427589 @default.
- W4313641346 cites W2811211297 @default.
- W4313641346 cites W2851584547 @default.
- W4313641346 cites W2891261696 @default.
- W4313641346 cites W2893795324 @default.
- W4313641346 cites W2895283837 @default.
- W4313641346 cites W2896929274 @default.
- W4313641346 cites W2907047726 @default.
- W4313641346 cites W2913399789 @default.
- W4313641346 cites W2948018974 @default.
- W4313641346 cites W2951659946 @default.
- W4313641346 cites W2966082566 @default.
- W4313641346 cites W3006569418 @default.
- W4313641346 cites W3007099140 @default.
- W4313641346 cites W3012646570 @default.
- W4313641346 cites W3014442606 @default.
- W4313641346 cites W3015216513 @default.
- W4313641346 cites W3030589897 @default.
- W4313641346 cites W3096960152 @default.
- W4313641346 cites W3097598502 @default.
- W4313641346 cites W3100179407 @default.
- W4313641346 cites W3153816020 @default.
- W4313641346 cites W3215009183 @default.
- W4313641346 cites W4237476726 @default.
- W4313641346 cites W4296870090 @default.
- W4313641346 doi "https://doi.org/10.1039/d2cp04898a" @default.
- W4313641346 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36692367" @default.
- W4313641346 hasPublicationYear "2023" @default.
- W4313641346 type Work @default.
- W4313641346 citedByCount "2" @default.
- W4313641346 countsByYear W43136413462023 @default.
- W4313641346 crossrefType "journal-article" @default.
- W4313641346 hasAuthorship W4313641346A5002533168 @default.
- W4313641346 hasAuthorship W4313641346A5029328824 @default.
- W4313641346 hasAuthorship W4313641346A5051672606 @default.
- W4313641346 hasAuthorship W4313641346A5064408814 @default.
- W4313641346 hasAuthorship W4313641346A5069171404 @default.
- W4313641346 hasAuthorship W4313641346A5069294598 @default.
- W4313641346 hasAuthorship W4313641346A5072097629 @default.
- W4313641346 hasConcept C106773901 @default.
- W4313641346 hasConcept C147789679 @default.
- W4313641346 hasConcept C149635348 @default.
- W4313641346 hasConcept C161790260 @default.
- W4313641346 hasConcept C171250308 @default.
- W4313641346 hasConcept C17525397 @default.
- W4313641346 hasConcept C178790620 @default.
- W4313641346 hasConcept C185592680 @default.
- W4313641346 hasConcept C191897082 @default.
- W4313641346 hasConcept C192562407 @default.
- W4313641346 hasConcept C33989665 @default.
- W4313641346 hasConcept C41008148 @default.
- W4313641346 hasConcept C49040817 @default.
- W4313641346 hasConcept C52859227 @default.
- W4313641346 hasConcept C537208039 @default.
- W4313641346 hasConcept C544153396 @default.
- W4313641346 hasConcept C57863236 @default.
- W4313641346 hasConcept C58312451 @default.
- W4313641346 hasConceptScore W4313641346C106773901 @default.
- W4313641346 hasConceptScore W4313641346C147789679 @default.
- W4313641346 hasConceptScore W4313641346C149635348 @default.
- W4313641346 hasConceptScore W4313641346C161790260 @default.
- W4313641346 hasConceptScore W4313641346C171250308 @default.