Matches in SemOpenAlex for { <https://semopenalex.org/work/W2029562438> ?p ?o ?g. }
- W2029562438 endingPage "144" @default.
- W2029562438 startingPage "134" @default.
- W2029562438 abstract "The present computational study investigates the mechanism of NO decomposition catalyzed by Cu-ZSM-5. It was considered that the active site could be of two kinds: (i) pairs of Cu+ ions located at opposite sides of the ten-membered rings of the zeolite, in the region at the intersection of the linear and sinusoidal channels; (ii) isolated Cu+ ions. DFT calculations were performed by using the B3LYP functional on cluster models suited to reproduce the geometrical constraints of the ZSM-5 structure. It was shown that both the Cu+-pair mechanism and that catalyzed by a single-Cu+ site proceed through the formation of N2O as a reaction intermediate, which further reacts with the oxygen atom of a ZCu–O–CuZ or ZCuO unit (Z = zeolite) to give O2 + N2. The latter step displayed a larger activation energy in the Cu+-pair mechanism, which is therefore unfavored although the pathway associated to Cu+-pairs occurs at lower energy than that associated to a single-Cu+ site. Such a large activation energy is associated to the stability of the ZCu–O–CuZ fragment. A quantitative analysis, performed by means of the energetic span model of Kozuch and Shaik, reinforced the just outlined observations." @default.
- W2029562438 created "2016-06-24" @default.
- W2029562438 creator A5019766683 @default.
- W2029562438 creator A5047536353 @default.
- W2029562438 creator A5057731769 @default.
- W2029562438 date "2012-06-01" @default.
- W2029562438 modified "2023-10-16" @default.
- W2029562438 title "A computational study on the mechanism of NO decomposition catalyzed by Cu-ZSM-5: A comparison between single and dimeric Cu+ active sites" @default.
- W2029562438 cites W1219707856 @default.
- W2029562438 cites W1531558862 @default.
- W2029562438 cites W1544016159 @default.
- W2029562438 cites W1572513787 @default.
- W2029562438 cites W161296169 @default.
- W2029562438 cites W1952071043 @default.
- W2029562438 cites W1963611224 @default.
- W2029562438 cites W1972777654 @default.
- W2029562438 cites W1973622326 @default.
- W2029562438 cites W1979368277 @default.
- W2029562438 cites W1982015937 @default.
- W2029562438 cites W1986144014 @default.
- W2029562438 cites W1988091937 @default.
- W2029562438 cites W1988791448 @default.
- W2029562438 cites W1994005387 @default.
- W2029562438 cites W1997084752 @default.
- W2029562438 cites W1997551594 @default.
- W2029562438 cites W1999632943 @default.
- W2029562438 cites W2003111425 @default.
- W2029562438 cites W2003549222 @default.
- W2029562438 cites W2005799603 @default.
- W2029562438 cites W2009665744 @default.
- W2029562438 cites W2009953277 @default.
- W2029562438 cites W2010847418 @default.
- W2029562438 cites W2012934393 @default.
- W2029562438 cites W2013155155 @default.
- W2029562438 cites W2023271753 @default.
- W2029562438 cites W2023873499 @default.
- W2029562438 cites W2030403132 @default.
- W2029562438 cites W2030971064 @default.
- W2029562438 cites W2031681436 @default.
- W2029562438 cites W2033806570 @default.
- W2029562438 cites W2033864425 @default.
- W2029562438 cites W2034944207 @default.
- W2029562438 cites W2038196327 @default.
- W2029562438 cites W2038898294 @default.
- W2029562438 cites W2039893336 @default.
- W2029562438 cites W2041981044 @default.
- W2029562438 cites W2045085193 @default.
- W2029562438 cites W2047055204 @default.
- W2029562438 cites W2047402077 @default.
- W2029562438 cites W2047759708 @default.
- W2029562438 cites W2052242136 @default.
- W2029562438 cites W2058210956 @default.
- W2029562438 cites W2059703174 @default.
- W2029562438 cites W2062017525 @default.
- W2029562438 cites W2064756779 @default.
- W2029562438 cites W2070936403 @default.
- W2029562438 cites W2073230546 @default.
- W2029562438 cites W2073829366 @default.
- W2029562438 cites W2074604029 @default.
- W2029562438 cites W2077493280 @default.
- W2029562438 cites W2077973224 @default.
- W2029562438 cites W2078146328 @default.
- W2029562438 cites W2078755086 @default.
- W2029562438 cites W2086525495 @default.
- W2029562438 cites W2086741740 @default.
- W2029562438 cites W2087590605 @default.
- W2029562438 cites W2090270505 @default.
- W2029562438 cites W2090767209 @default.
- W2029562438 cites W2094862989 @default.
- W2029562438 cites W2096747030 @default.
- W2029562438 cites W2098400931 @default.
- W2029562438 cites W2102701363 @default.
- W2029562438 cites W2107399081 @default.
- W2029562438 cites W2109019615 @default.
- W2029562438 cites W2113854836 @default.
- W2029562438 cites W2115718697 @default.
- W2029562438 cites W2127336290 @default.
- W2029562438 cites W2131506784 @default.
- W2029562438 cites W2131856334 @default.
- W2029562438 cites W2139350300 @default.
- W2029562438 cites W2143981217 @default.
- W2029562438 cites W2147722632 @default.
- W2029562438 cites W2148941593 @default.
- W2029562438 cites W2151345510 @default.
- W2029562438 cites W2162418930 @default.
- W2029562438 cites W2169899825 @default.
- W2029562438 cites W2316189837 @default.
- W2029562438 doi "https://doi.org/10.1016/j.molcata.2012.03.008" @default.
- W2029562438 hasPublicationYear "2012" @default.
- W2029562438 type Work @default.
- W2029562438 sameAs 2029562438 @default.
- W2029562438 citedByCount "22" @default.
- W2029562438 countsByYear W20295624382014 @default.
- W2029562438 countsByYear W20295624382015 @default.
- W2029562438 countsByYear W20295624382016 @default.
- W2029562438 countsByYear W20295624382017 @default.
- W2029562438 countsByYear W20295624382018 @default.
- W2029562438 countsByYear W20295624382019 @default.