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Titolo:
Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study
Autore:
Treesukol, P; Limtrakul, J; Truong, TN;
Indirizzi:
Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA Univ Utah Salt Lake City UT USA 84112 Chem, Salt Lake City, UT 84112 USA Kasetsart Univ, Fac Sci, Dept Chem, Bangkok 10900, Thailand Kasetsart Univ Bangkok Thailand 10900 Dept Chem, Bangkok 10900, Thailand
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 12, volume: 105, anno: 2001,
pagine: 2421 - 2428
SICI:
1520-6106(20010329)105:12<2421:AONMAC>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THEORY; COMBINED QUANTUM-MECHANICS; THEORETICAL AB-INITIO; NO DECOMPOSITION; NITRIC-OXIDE; CO ADSORPTION; CATALYTIC DECOMPOSITION; POTENTIAL FUNCTION; CONTAINING ZEOLITE; FIRST-PRINCIPLES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
79
Recensione:
Indirizzi per estratti:
Indirizzo: Truong, TN Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, 315 S 1400E,Rm 2020,Salt Lake City, UT 84112 USA Univ Utah 315 S 1400 E,Rm 2020 SaltLake City UT USA 84112 USA
Citazione:
P. Treesukol et al., "Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study", J PHYS CH B, 105(12), 2001, pp. 2421-2428

Abstract

We present a systematic study on the adsorption of NO and CO in Cu-ZSM-5, using an ab initio embedded cluster methodology at the B3LYP level of theory. We found that the effects of the cluster size and Madelung potential aresmall for adsorption energies of CO and NO. For adsorption of CO, the calculated binding energy of 32 kcal/mol is in good agreement with experimentaldata from 29 to 32 kcal/mol. On the contrary, for adsorption of NO the calculated binding energy of 22 kcal/mol is much smaller than the experimentalestimate, though it is consistent with recent experimental observation that NO binding energy should be smaller than that of CO. Madelung potential, however, is important for obtaining the correct blue shift of an adsorbed CO and red shift of an adsorbed NO.

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Documento generato il 09/04/20 alle ore 00:18:21