Sökning: L773:2044 4753 > Effect of Al-distri...
Fältnamn | Indikatorer | Metadata |
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000 | 03279naa a2200421 4500 | |
001 | oai:research.chalmers.se:7d6af6e4-eee6-4b98-9cde-ca41bca33e79 | |
003 | SwePub | |
008 | 180508s2018 | |||||||||||000 ||eng| | |
024 | 7 | a https://doi.org/10.1039/c8cy00083b2 DOI |
024 | 7 | a https://research.chalmers.se/publication/5030542 URI |
040 | a (SwePub)cth | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a art2 swepub-publicationtype |
072 | 7 | a ref2 swepub-contenttype |
100 | 1 | a Chen, Lin,d 1990u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)clin |
245 | 1 0 | a Effect of Al-distribution on oxygen activation over Cu-CHA |
264 | c 2018 | |
264 | 1 | b 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 | 7 | a NATURVETENSKAPx Kemix Oorganisk kemi0 (SwePub)104042 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Inorganic Chemistry0 (SwePub)104042 hsv//eng |
650 | 7 | a NATURVETENSKAPx Fysikx Annan fysik0 (SwePub)103992 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Other Physics Topics0 (SwePub)103992 hsv//eng |
650 | 7 | a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng |
700 | 1 | a Falsig, Hanneu Haldor Topsoe4 aut |
700 | 1 | a Janssens, Tonu Haldor Topsoe4 aut |
700 | 1 | a Jansson, Jonas,d 1973u Volvo Group4 aut0 (Swepub:cth)jansson |
700 | 1 | a Skoglundh, Magnus,d 1965u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)skoglund |
700 | 1 | a Grönbeck, Henrik,d 1966u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)ghj |
710 | 2 | a Chalmers tekniska högskolab Haldor Topsoe4 org |
773 | 0 | t Catalysis Science and Technologyd : Royal Society of Chemistry (RSC)g 8:8, s. 2131-2136q 8:8<2131-2136x 2044-4753x 2044-4761 |
856 | 4 | u https://research.chalmers.se/publication/503054/file/503054_Fulltext.pdfx primaryx freey FULLTEXT |
856 | 4 | u https://pubs.rsc.org/en/content/articlepdf/2018/cy/c8cy00083b |
856 | 4 8 | u https://doi.org/10.1039/c8cy00083b |
856 | 4 8 | u https://research.chalmers.se/publication/503054 |
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