"Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER"@en . "Nachtigall, Petr" . "278527" . . . "7" . . "000274243200009" . . . "Are\u00E1n, Carlos Oteo" . "P(GA203/09/0143), S, V, Z(MSM0021620857)" . "Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Bronsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Bronsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium content of the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Bronsted acid site determines the Si-O(H)-Al angle, O-H stretching frequency and deprotonation energy (and hence acid strength). For Bronsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si-O(H)-Al angle and O-H stretching frequency."@en . "Grajciar, Luk\u00E1\u0161" . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . . . "10"^^ . "Physical Chemistry Chemical Physics" . "Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER" . . . . "IR SPECTROSCOPY; PROTON AFFINITY; POTENTIAL FUNCTION; FRAMEWORK STRUCTURE; HYDROXYL-GROUPS; BRONSTED ACIDITY; AB-INITIO; BRIDGING OH GROUPS; AUGMENTED-WAVE METHOD; FAUJASITE-TYPE ZEOLITES"@en . "RIV/00216208:11310/10:10001463!RIV11-GA0-11310___" . . . "1463-9076" . "12" . "Pulido, Angeles" . . . "11310" . "4"^^ . . . "Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Bronsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Bronsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium content of the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Bronsted acid site determines the Si-O(H)-Al angle, O-H stretching frequency and deprotonation energy (and hence acid strength). For Bronsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si-O(H)-Al angle and O-H stretching frequency." . "RIV/00216208:11310/10:10001463" . . . . "[EF656D0B7BC7]" . . "2"^^ . "Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER"@en . . . . "Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER" . . . .