Matches in SemOpenAlex for { <https://semopenalex.org/work/W3217320712> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W3217320712 endingPage "129" @default.
- W3217320712 startingPage "121" @default.
- W3217320712 abstract "Abstract We have studied the adsorption of different hazardous gases (such as SO 3 , NH 3 , NO 2 , and H 2 S) on poly(3,4‐ethylenedioxythiophene) (PEDOT) to manifest it as a gas sensor using density functional theory (DFT). Both chemisorption and physisorption channels have been investigated to reveal the interaction pathway between PEDOT and hazardous gases. PEDOT can interact with SO 3 , NH 3 , NO 2 , and H 2 S via a physisorption channel with corresponding adsorption energies −13.32, −6.88, −6.02, and −7.47 kcal/mol, respectively. The chemisorptive nature has been observed only for SO 3 . But this pathway is kinetically and thermodynamically less accessible compared to the physisorption channel. The large adsorption energy value for SO 3 (−13.32 kcal/mol) shows the better sensitivity of PEDOT towards SO 3 compared to the rest three gases. The electronic properties of PEDOT vary based on its interaction with different gases. The frontier molecular orbitals, band gap, natural bond orbital charge, UV–vis spectra, and conductivity studies support the fact. The external electric field has been applied as a technique to tune the recovery time for SO 3 ." @default.
- W3217320712 created "2021-12-06" @default.
- W3217320712 creator A5020121212 @default.
- W3217320712 creator A5035939358 @default.
- W3217320712 date "2021-11-25" @default.
- W3217320712 modified "2023-09-24" @default.
- W3217320712 title "Adsorption of hazardous gases on poly(3,4‐ethylenedioxythiophene): Density functional theory study" @default.
- W3217320712 cites W1231761366 @default.
- W3217320712 cites W1973255725 @default.
- W3217320712 cites W1982536297 @default.
- W3217320712 cites W1995098220 @default.
- W3217320712 cites W1999573202 @default.
- W3217320712 cites W2006523657 @default.
- W3217320712 cites W2019638999 @default.
- W3217320712 cites W2023958196 @default.
- W3217320712 cites W2030665791 @default.
- W3217320712 cites W2031944468 @default.
- W3217320712 cites W2033882862 @default.
- W3217320712 cites W2044940020 @default.
- W3217320712 cites W2049203998 @default.
- W3217320712 cites W2057932888 @default.
- W3217320712 cites W2059370175 @default.
- W3217320712 cites W2071493985 @default.
- W3217320712 cites W2076475450 @default.
- W3217320712 cites W2079458939 @default.
- W3217320712 cites W2087890678 @default.
- W3217320712 cites W2090922422 @default.
- W3217320712 cites W2095418311 @default.
- W3217320712 cites W2109816957 @default.
- W3217320712 cites W2121684767 @default.
- W3217320712 cites W2138252252 @default.
- W3217320712 cites W2150697053 @default.
- W3217320712 cites W2161361838 @default.
- W3217320712 cites W2322372514 @default.
- W3217320712 cites W2765721833 @default.
- W3217320712 cites W2913442937 @default.
- W3217320712 cites W2921107352 @default.
- W3217320712 doi "https://doi.org/10.1002/kin.21546" @default.
- W3217320712 hasPublicationYear "2021" @default.
- W3217320712 type Work @default.
- W3217320712 sameAs 3217320712 @default.
- W3217320712 citedByCount "4" @default.
- W3217320712 countsByYear W32173207122022 @default.
- W3217320712 countsByYear W32173207122023 @default.
- W3217320712 crossrefType "journal-article" @default.
- W3217320712 hasAuthorship W3217320712A5020121212 @default.
- W3217320712 hasAuthorship W3217320712A5035939358 @default.
- W3217320712 hasConcept C147597530 @default.
- W3217320712 hasConcept C147789679 @default.
- W3217320712 hasConcept C150394285 @default.
- W3217320712 hasConcept C152365726 @default.
- W3217320712 hasConcept C159467904 @default.
- W3217320712 hasConcept C170029824 @default.
- W3217320712 hasConcept C17525397 @default.
- W3217320712 hasConcept C185592680 @default.
- W3217320712 hasConcept C2778516210 @default.
- W3217320712 hasConcept C2780050857 @default.
- W3217320712 hasConcept C33790079 @default.
- W3217320712 hasConcept C75473681 @default.
- W3217320712 hasConceptScore W3217320712C147597530 @default.
- W3217320712 hasConceptScore W3217320712C147789679 @default.
- W3217320712 hasConceptScore W3217320712C150394285 @default.
- W3217320712 hasConceptScore W3217320712C152365726 @default.
- W3217320712 hasConceptScore W3217320712C159467904 @default.
- W3217320712 hasConceptScore W3217320712C170029824 @default.
- W3217320712 hasConceptScore W3217320712C17525397 @default.
- W3217320712 hasConceptScore W3217320712C185592680 @default.
- W3217320712 hasConceptScore W3217320712C2778516210 @default.
- W3217320712 hasConceptScore W3217320712C2780050857 @default.
- W3217320712 hasConceptScore W3217320712C33790079 @default.
- W3217320712 hasConceptScore W3217320712C75473681 @default.
- W3217320712 hasFunder F4320321078 @default.
- W3217320712 hasIssue "2" @default.
- W3217320712 hasLocation W32173207121 @default.
- W3217320712 hasOpenAccess W3217320712 @default.
- W3217320712 hasPrimaryLocation W32173207121 @default.
- W3217320712 hasRelatedWork W1164154791 @default.
- W3217320712 hasRelatedWork W2007589737 @default.
- W3217320712 hasRelatedWork W2140747107 @default.
- W3217320712 hasRelatedWork W2351973615 @default.
- W3217320712 hasRelatedWork W2371493485 @default.
- W3217320712 hasRelatedWork W2466631554 @default.
- W3217320712 hasRelatedWork W3092548534 @default.
- W3217320712 hasRelatedWork W3160081720 @default.
- W3217320712 hasRelatedWork W3217320712 @default.
- W3217320712 hasRelatedWork W4303968791 @default.
- W3217320712 hasVolume "54" @default.
- W3217320712 isParatext "false" @default.
- W3217320712 isRetracted "false" @default.
- W3217320712 magId "3217320712" @default.
- W3217320712 workType "article" @default.