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...

• 主要作者: Griffe, Beulah (author)
• 其他作者: Brito, Joaquín Luis (author), Sierraalta, Aníbal (author)
• 格式: article
• 出版: 2020
• 主题: ONIOM; Theoretical calculations; Computational catalysis; Cu-clusters; Cu/SAPO; NH3-SCR
• 在线阅读: https://doi.org/10.1007/s42452-020-3079-3; http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423