Matches in SemOpenAlex for { <https://semopenalex.org/work/W3022235280> ?p ?o ?g. }
- W3022235280 endingPage "146331" @default.
- W3022235280 startingPage "146331" @default.
- W3022235280 abstract "Abstract Carbonyl sulfide (COS) is a dangerous gas produced from fossil fuel combustion and petrochemical procedures, so proper adsorbent and sensors are required for removal and detection. In this work, we study by Density Functional Theory methods the COS adsorption on a Pt-decorated vacancy-defected carbon nanotube, in order to evaluate the potential of this nanostructure as gas adsorbent or sensing material. First, we analyze the most stable configuration for Pt adsorption on the defective nanotube, obtaining a more favorable binding energy for a symmetric structure with equivalent C Pt bonds. Next, several configurations are studied for COS adsorption on the Pt-doped nanotube. In the most stable systems, the adsorbate interacts with the Pt decoration through its C and S atoms, with adsorption energy values of about −2.7 eV. Overlap population and bonding order studies are also performed, showing a strong affinity between COS and the Pt-doped surface. Furthermore, an important electronic transfer from nanotube to the gas molecule was detected, which would indicate chemical adsorption. Density of states analysis also show a considerable stabilization of COS molecule after adsorption. Our study suggests that a Pt-doped carbon surface could act as a promising adsorbent and chemical sensor for COS gas removal or detection purposes." @default.
- W3022235280 created "2020-05-13" @default.
- W3022235280 creator A5020556667 @default.
- W3022235280 creator A5054078678 @default.
- W3022235280 creator A5061904015 @default.
- W3022235280 creator A5069063047 @default.
- W3022235280 creator A5087254881 @default.
- W3022235280 date "2020-09-01" @default.
- W3022235280 modified "2023-10-06" @default.
- W3022235280 title "Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study" @default.
- W3022235280 cites W1964227426 @default.
- W3022235280 cites W1970127494 @default.
- W3022235280 cites W1975939358 @default.
- W3022235280 cites W1979544533 @default.
- W3022235280 cites W1981368803 @default.
- W3022235280 cites W1984767664 @default.
- W3022235280 cites W1986362327 @default.
- W3022235280 cites W1992787581 @default.
- W3022235280 cites W1999319258 @default.
- W3022235280 cites W2003193361 @default.
- W3022235280 cites W2007395042 @default.
- W3022235280 cites W2015859503 @default.
- W3022235280 cites W2018503987 @default.
- W3022235280 cites W2023966886 @default.
- W3022235280 cites W2024830515 @default.
- W3022235280 cites W2030427239 @default.
- W3022235280 cites W2030601089 @default.
- W3022235280 cites W2032716628 @default.
- W3022235280 cites W2036113194 @default.
- W3022235280 cites W2041366171 @default.
- W3022235280 cites W2041467859 @default.
- W3022235280 cites W2047214374 @default.
- W3022235280 cites W2047964047 @default.
- W3022235280 cites W2048788787 @default.
- W3022235280 cites W2054704030 @default.
- W3022235280 cites W2059846838 @default.
- W3022235280 cites W2065260895 @default.
- W3022235280 cites W2065263246 @default.
- W3022235280 cites W2080012787 @default.
- W3022235280 cites W2081500661 @default.
- W3022235280 cites W2083222334 @default.
- W3022235280 cites W2088328375 @default.
- W3022235280 cites W2089753317 @default.
- W3022235280 cites W2091279646 @default.
- W3022235280 cites W2094867819 @default.
- W3022235280 cites W2127124978 @default.
- W3022235280 cites W2133291887 @default.
- W3022235280 cites W2157737947 @default.
- W3022235280 cites W2158043072 @default.
- W3022235280 cites W2207480280 @default.
- W3022235280 cites W2211363925 @default.
- W3022235280 cites W2230728100 @default.
- W3022235280 cites W2327170328 @default.
- W3022235280 cites W2330034317 @default.
- W3022235280 cites W2467595579 @default.
- W3022235280 cites W2589576432 @default.
- W3022235280 cites W2605354948 @default.
- W3022235280 cites W2614486287 @default.
- W3022235280 cites W2614923609 @default.
- W3022235280 cites W2618043445 @default.
- W3022235280 cites W2621001137 @default.
- W3022235280 cites W2795965213 @default.
- W3022235280 cites W2808362034 @default.
- W3022235280 cites W2808782453 @default.
- W3022235280 cites W2885553328 @default.
- W3022235280 cites W3006105322 @default.
- W3022235280 cites W3008965099 @default.
- W3022235280 doi "https://doi.org/10.1016/j.apsusc.2020.146331" @default.
- W3022235280 hasPublicationYear "2020" @default.
- W3022235280 type Work @default.
- W3022235280 sameAs 3022235280 @default.
- W3022235280 citedByCount "7" @default.
- W3022235280 countsByYear W30222352802022 @default.
- W3022235280 countsByYear W30222352802023 @default.
- W3022235280 crossrefType "journal-article" @default.
- W3022235280 hasAuthorship W3022235280A5020556667 @default.
- W3022235280 hasAuthorship W3022235280A5054078678 @default.
- W3022235280 hasAuthorship W3022235280A5061904015 @default.
- W3022235280 hasAuthorship W3022235280A5069063047 @default.
- W3022235280 hasAuthorship W3022235280A5087254881 @default.
- W3022235280 hasConcept C114221277 @default.
- W3022235280 hasConcept C127413603 @default.
- W3022235280 hasConcept C147789679 @default.
- W3022235280 hasConcept C150394285 @default.
- W3022235280 hasConcept C178790620 @default.
- W3022235280 hasConcept C185592680 @default.
- W3022235280 hasConcept C192562407 @default.
- W3022235280 hasConcept C2778798282 @default.
- W3022235280 hasConcept C2780596425 @default.
- W3022235280 hasConcept C42360764 @default.
- W3022235280 hasConcept C49040817 @default.
- W3022235280 hasConcept C518881349 @default.
- W3022235280 hasConcept C57863236 @default.
- W3022235280 hasConcept C8010536 @default.
- W3022235280 hasConceptScore W3022235280C114221277 @default.
- W3022235280 hasConceptScore W3022235280C127413603 @default.
- W3022235280 hasConceptScore W3022235280C147789679 @default.
- W3022235280 hasConceptScore W3022235280C150394285 @default.