"RIV/00216208:11310/13:10133650" . . . "Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL" . . "[B0779A8452FB]" . . "7"^^ . "Nachtigall, Petr" . "Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL"@en . "structure; hydrogen bonding; density functional theory; layered zeolites"@en . "Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL" . "15 April" . "10.1016/j.cattod.2012.07.018" . . "0920-5861" . "11310" . . . . "Interaction between layers of layered zeolite framework IPC-1P was investigated computationally. The inter-layer interaction is controlled by inter-layer hydrogen bonds formed between silanols on adjacent layers. Due to a relatively large concentration of surface silanols in IPC-1P the inter-layer hydrogen bonds account for about 80% of inter-layer interactions. Large number of possible arrangements of neighboring layers exist; the stability of individual arrangements depends primarily on the number of inter-layer hydrogen bonds and their strength. The most stable structure is formed when silanol groups are all parallel with the ac plane and forming a hydrogen-bonded analogue of 10R channel along b direction. Several different arrangements were found with similar interaction energies (within 2.5 kJ mol(-1) per surface silanol). The reliability of computational methods was also investigated. The non-local vdW-DF2 exchange-correlation functional was found to give very accurate description of inter-layer interactions." . . . "2"^^ . "Catalysis Today" . "204" . "4"^^ . "I, P(GBP106/12/G015)" . "Bludsk\u00FD, Ota" . "Interaction between layers of layered zeolite framework IPC-1P was investigated computationally. The inter-layer interaction is controlled by inter-layer hydrogen bonds formed between silanols on adjacent layers. Due to a relatively large concentration of surface silanols in IPC-1P the inter-layer hydrogen bonds account for about 80% of inter-layer interactions. Large number of possible arrangements of neighboring layers exist; the stability of individual arrangements depends primarily on the number of inter-layer hydrogen bonds and their strength. The most stable structure is formed when silanol groups are all parallel with the ac plane and forming a hydrogen-bonded analogue of 10R channel along b direction. Several different arrangements were found with similar interaction energies (within 2.5 kJ mol(-1) per surface silanol). The reliability of computational methods was also investigated. The non-local vdW-DF2 exchange-correlation functional was found to give very accurate description of inter-layer interactions."@en . . . . "RIV/00216208:11310/13:10133650!RIV14-GA0-11310___" . . "110826" . "http://dx.doi.org/10.1016/j.cattod.2012.07.018" . "000314825900004" . "Roth, WJ" . . "Grajciar, Luk\u00E1\u0161" . . . . "Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL"@en . "NL - Nizozemsko" . .