SwePub
Sök i LIBRIS databas

  Extended search

L773:2044 4753
 

Search: L773:2044 4753 > Effect of Al-distri...

Effect of Al-distribution on oxygen activation over Cu-CHA

Chen, Lin, 1990 (author)
Chalmers tekniska högskola,Chalmers University of Technology
Falsig, Hanne (author)
Haldor Topsoe
Janssens, Ton (author)
Haldor Topsoe
show more...
Jansson, Jonas, 1973 (author)
Volvo Group
Skoglundh, Magnus, 1965 (author)
Chalmers tekniska högskola,Chalmers University of Technology
Grönbeck, Henrik, 1966 (author)
Chalmers tekniska högskola,Chalmers University of Technology
show less...
 (creator_code:org_t)
2018
2018
English.
In: Catalysis Science and Technology. - : Royal Society of Chemistry (RSC). - 2044-4753 .- 2044-4761. ; 8:8, s. 2131-2136
Related links:
https://research.cha... (primary) (free)
show more...
https://pubs.rsc.org...
https://doi.org/10.1...
https://research.cha...
show less...
  • Journal article (peer-reviewed)
Abstract Subject headings
Close  
  • 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)
NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Publication and Content Type

art (subject category)
ref (subject category)

Find in a library

To the university's database

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view