Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study

Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study

Quantum chemistry calculations were carried out using the ONIOM2 methodology at two diferent levels of calculation,B3LYP for the high level and UFF for the low level. These calculations were performed on Cu/SAPO-11, NO–Cu/SAPO-11,NH3–Cu/SAPO-11 and NO+NH3–Cu/SAPO-11 to investigate the reaction pathw...

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Bibliographic Details
Main Author: Griffe, Beulah (author)
Other Authors: Brito, Joaquín Luis (author), Sierraalta, Aníbal (author)
Format: article
Published: 2020
Subjects:
ONIOM
Theoretical calculations
Computational catalysis
Cu-clusters
Cu/SAPO
NH3-SCR
Online Access:https://doi.org/10.1007/s42452-020-3079-3
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
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https://doi.org/10.1007/s42452-020-3079-3
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423

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