. . . . "9" . . "zeolites; deNOx; DFT"@en . . . . "2"^^ . "11" . "Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process" . . "RIV/61388963:_____/09:00331212!RIV10-MSM-61388963" . "The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites."@en . "Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process" . "Nachtigall, Petr" . "346164" . "2"^^ . . . "RIV/61388963:_____/09:00331212" . "P(GA203/06/0324), P(LC512), Z(AV0Z40550506), Z(MSM0021620857)" . "000263462500021" . . . . "Pulido, Maria Angeles" . "12"^^ . "Pulido, Maria Angeles" . . "Physical Chemistry Chemical Physics" . "1463-9076" . . . "[41F42CE1BAE9]" . . "The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites." . "Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process"@en . "Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process"@en . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" .