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Sökning: onr:"swepub:oai:research.chalmers.se:7d6af6e4-eee6-4b98-9cde-ca41bca33e79" > Effect of Al-distri...

LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00003279naa a2200421 4500
001oai:research.chalmers.se:7d6af6e4-eee6-4b98-9cde-ca41bca33e79
003SwePub
008180508s2018 | |||||||||||000 ||eng|
024a https://doi.org/10.1039/c8cy00083b2 DOI
024a https://research.chalmers.se/publication/5030542 URI
040 a (SwePub)cth
041 a engb eng
042 9 SwePub
072 7a art2 swepub-publicationtype
072 7a ref2 swepub-contenttype
100a Chen, Lin,d 1990u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)clin
2451 0a Effect of Al-distribution on oxygen activation over Cu-CHA
264 c 2018
264 1b Royal Society of Chemistry (RSC),c 2018
338 a electronic2 rdacarrier
520 a Cu(NH 3 ) 2 + -pairs in chabazite (CHA) have been suggested to activate oxygen during lowerature selective catalytic reduction of nitrogen oxides with ammonia (NH 3 -SCR). As charge neutrality requires that each Cu-complex is associated with a framework Al, the Al-distribution may affect Cu(NH 3 ) 2 + -pair formation and subsequent oxygen activation. Here, density functional theory calculations in combination with ab initio molecular dynamics simulations are used to explore Cu(NH 3 ) 2 + -pair formation and oxygen activation in Cu-CHA. The Al-distribution is found to markedly affect the probability for Cu(NH 3 ) 2 + -pair formation. Moreover, the molecular dynamics simulations reveal a low-energy reaction path for O 2 activation and dissociation. The facile O 2 dissociation suggests that Cu-pair formation rather than O 2 activation governs the lowerature NH 3 -SCR activity. The results indicate that precise synthesis of Cu-exchanged chabazite with respect to Al-distribution may enhance the catalytic activity.
650 7a NATURVETENSKAPx Kemix Oorganisk kemi0 (SwePub)104042 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciencesx Inorganic Chemistry0 (SwePub)104042 hsv//eng
650 7a NATURVETENSKAPx Fysikx Annan fysik0 (SwePub)103992 hsv//swe
650 7a NATURAL SCIENCESx Physical Sciencesx Other Physics Topics0 (SwePub)103992 hsv//eng
650 7a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng
700a Falsig, Hanneu Haldor Topsoe4 aut
700a Janssens, Tonu Haldor Topsoe4 aut
700a Jansson, Jonas,d 1973u Volvo Group4 aut0 (Swepub:cth)jansson
700a Skoglundh, Magnus,d 1965u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)skoglund
700a Grönbeck, Henrik,d 1966u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)ghj
710a Chalmers tekniska högskolab Haldor Topsoe4 org
773t Catalysis Science and Technologyd : Royal Society of Chemistry (RSC)g 8:8, s. 2131-2136q 8:8<2131-2136x 2044-4753x 2044-4761
856u https://research.chalmers.se/publication/503054/file/503054_Fulltext.pdfx primaryx freey FULLTEXT
856u https://pubs.rsc.org/en/content/articlepdf/2018/cy/c8cy00083b
8564 8u https://doi.org/10.1039/c8cy00083b
8564 8u https://research.chalmers.se/publication/503054

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