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

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

Chen, Lin,1990Chalmers tekniska högskola,Chalmers University of Technology (författare)

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.

Falsig, HanneHaldor Topsoe (författare)
Janssens, TonHaldor Topsoe (författare)
Jansson, Jonas,1973Volvo Group(Swepub:cth)jansson (författare)
Skoglundh, Magnus,1965Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)skoglund (författare)
Grönbeck, Henrik,1966Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)ghj (författare)
Chalmers tekniska högskolaHaldor Topsoe (creator_code:org_t)

Ingår i:Catalysis Science and Technology: Royal Society of Chemistry (RSC)8:8, s. 2131-21362044-47532044-4761

Av författaren/redakt...: Chen, Lin, 1990; Falsig, Hanne; Janssens, Ton; Jansson, Jonas, ...; Skoglundh, Magnu ...; Grönbeck, Henrik ...

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