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Effect of Al-distri...
Effect of Al-distribution on oxygen activation over Cu-CHA
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- Chen, Lin, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Falsig, Hanne (författare)
- Haldor Topsoe
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- Janssens, Ton (författare)
- Haldor Topsoe
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visa fler...
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- Jansson, Jonas, 1973 (författare)
- Volvo Group
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- Skoglundh, Magnus, 1965 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Grönbeck, Henrik, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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visa färre...
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(creator_code:org_t)
- 2018
- 2018
- Engelska.
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Ingår i: Catalysis Science and Technology. - : Royal Society of Chemistry (RSC). - 2044-4753 .- 2044-4761. ; 8:8, s. 2131-2136
- Relaterad länk:
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https://research.cha... (primary) (free)
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https://pubs.rsc.org...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- 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)
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- ref (ämneskategori)
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