Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308739074> ?p ?o ?g. }
- W4308739074 endingPage "19636" @default.
- W4308739074 startingPage "19627" @default.
- W4308739074 abstract "In this work, we employ density functional theory (DFT) to investigate the edge atomic structures and atomic boundaries in graphitic carbon nitride (g-C3N4) nanoribbons to explore their role on structural stability and electronic and photocatalytic properties. Interestingly, the nanoribbon structures with mirror twin boundaries (MTBs) have higher structural stability than the conventional nanoribbon structures due to the C–C bond formations at the MTB region. Irrespective of their edge atomic structure, the curved and corrugated nanoribbons with direct band gap are thermodynamically more stable than the planar nanoribbons with indirect band gap. In addition, the distinct electronic structures of nanoribbons with and without MTB are calculated to understand their influence on the band gap and band edge positions of the nanoribbons. Very importantly, unlike the other nanostructures of g-C3N4, nanoribbons are shown to possess unique electronic structures that facilitate the tunable spatial separation of valence and conduction band states. This enhances the lifetime of excited charge carriers in nanoribbon morphology. To garner deep insights into the photocatalytic properties of the g-C3N4 monolayer and nanoribbons, the Gibbs free energies (ΔG) of hydrogen and oxygen evolution reaction intermediates are studied to identify the active sites. To this end, our DFT studies predict enhanced photocatalytic activity of g-C3N4 nanoribbons over the monolayer while providing new insights into the geometry, electronic structure, and photocatalytic properties of the nanoribbons, guiding the plausible development of g-C3N4 nanoribbons." @default.
- W4308739074 created "2022-11-15" @default.
- W4308739074 creator A5042932035 @default.
- W4308739074 creator A5048218985 @default.
- W4308739074 creator A5050533836 @default.
- W4308739074 creator A5080383946 @default.
- W4308739074 creator A5083663934 @default.
- W4308739074 creator A5087719019 @default.
- W4308739074 date "2022-11-09" @default.
- W4308739074 modified "2023-10-18" @default.
- W4308739074 title "Origin of Enhanced Photocatalytic Activity in Direct Band Gap g-C<sub>3</sub>N<sub>4</sub> Nanoribbons with Tunable Electronic Properties for Water-Splitting Reaction: A First-Principles Study" @default.
- W4308739074 cites W1968426044 @default.
- W4308739074 cites W1970127494 @default.
- W4308739074 cites W1973828753 @default.
- W4308739074 cites W1979544533 @default.
- W4308739074 cites W1981368803 @default.
- W4308739074 cites W1982153238 @default.
- W4308739074 cites W2007395042 @default.
- W4308739074 cites W2029443292 @default.
- W4308739074 cites W2036113194 @default.
- W4308739074 cites W2070086908 @default.
- W4308739074 cites W2083222334 @default.
- W4308739074 cites W2085093563 @default.
- W4308739074 cites W2087698390 @default.
- W4308739074 cites W2092157292 @default.
- W4308739074 cites W2100892522 @default.
- W4308739074 cites W2116900491 @default.
- W4308739074 cites W2125918160 @default.
- W4308739074 cites W2146546128 @default.
- W4308739074 cites W2152330723 @default.
- W4308739074 cites W2274225567 @default.
- W4308739074 cites W2343203850 @default.
- W4308739074 cites W2514613988 @default.
- W4308739074 cites W2551377153 @default.
- W4308739074 cites W2555418874 @default.
- W4308739074 cites W2602471652 @default.
- W4308739074 cites W2605179572 @default.
- W4308739074 cites W2605287189 @default.
- W4308739074 cites W2765710550 @default.
- W4308739074 cites W2784295679 @default.
- W4308739074 cites W2805607989 @default.
- W4308739074 cites W2888824126 @default.
- W4308739074 cites W2897955914 @default.
- W4308739074 cites W2899951554 @default.
- W4308739074 cites W2913557428 @default.
- W4308739074 cites W2999364902 @default.
- W4308739074 cites W3000660255 @default.
- W4308739074 cites W3008165181 @default.
- W4308739074 cites W3049013658 @default.
- W4308739074 cites W3098623182 @default.
- W4308739074 cites W3112077653 @default.
- W4308739074 cites W3119394756 @default.
- W4308739074 cites W3157777084 @default.
- W4308739074 cites W4250417656 @default.
- W4308739074 doi "https://doi.org/10.1021/acs.jpcc.2c03679" @default.
- W4308739074 hasPublicationYear "2022" @default.
- W4308739074 type Work @default.
- W4308739074 citedByCount "2" @default.
- W4308739074 countsByYear W43087390742023 @default.
- W4308739074 crossrefType "journal-article" @default.
- W4308739074 hasAuthorship W4308739074A5042932035 @default.
- W4308739074 hasAuthorship W4308739074A5048218985 @default.
- W4308739074 hasAuthorship W4308739074A5050533836 @default.
- W4308739074 hasAuthorship W4308739074A5080383946 @default.
- W4308739074 hasAuthorship W4308739074A5083663934 @default.
- W4308739074 hasAuthorship W4308739074A5087719019 @default.
- W4308739074 hasConcept C121332964 @default.
- W4308739074 hasConcept C147597530 @default.
- W4308739074 hasConcept C152365726 @default.
- W4308739074 hasConcept C159467904 @default.
- W4308739074 hasConcept C161790260 @default.
- W4308739074 hasConcept C171250308 @default.
- W4308739074 hasConcept C181966813 @default.
- W4308739074 hasConcept C185592680 @default.
- W4308739074 hasConcept C192562407 @default.
- W4308739074 hasConcept C193154288 @default.
- W4308739074 hasConcept C26873012 @default.
- W4308739074 hasConcept C35590869 @default.
- W4308739074 hasConcept C49040817 @default.
- W4308739074 hasConcept C55493867 @default.
- W4308739074 hasConcept C65165184 @default.
- W4308739074 hasConcept C7070889 @default.
- W4308739074 hasConcept C86025842 @default.
- W4308739074 hasConceptScore W4308739074C121332964 @default.
- W4308739074 hasConceptScore W4308739074C147597530 @default.
- W4308739074 hasConceptScore W4308739074C152365726 @default.
- W4308739074 hasConceptScore W4308739074C159467904 @default.
- W4308739074 hasConceptScore W4308739074C161790260 @default.
- W4308739074 hasConceptScore W4308739074C171250308 @default.
- W4308739074 hasConceptScore W4308739074C181966813 @default.
- W4308739074 hasConceptScore W4308739074C185592680 @default.
- W4308739074 hasConceptScore W4308739074C192562407 @default.
- W4308739074 hasConceptScore W4308739074C193154288 @default.
- W4308739074 hasConceptScore W4308739074C26873012 @default.
- W4308739074 hasConceptScore W4308739074C35590869 @default.
- W4308739074 hasConceptScore W4308739074C49040817 @default.
- W4308739074 hasConceptScore W4308739074C55493867 @default.
- W4308739074 hasConceptScore W4308739074C65165184 @default.