A comprehensive theoretical investigation of the MLaNb2O7 (M=H, Li, Na, K, Rb and Cs) series of ion-exchangeable layered perovskite is presented. These perovskites are particular interesting in view of their potential applications as inorganic supports for the design of new hybrid inorganic-organic proton conductors. In particular, their structural and electronic properties have been investigated by periodic calculations in the framework of Density Functional Theory, using different exchange-correlation functionals. A general very good agreement with the available experimental (XRD, NPD and EXAFS) data has been found. The structure of the protonated HLaNb2O7 form has also been further clarified and a new tetragonal space group is proposed for this compound, better reproducing the experimental cell parameters and yielding to a more realistic picture of the system. The electronic investigation highlighted that all the compounds considered are very similar to each other and that the interaction between interlayer cations and perovskite slabs is purely ionic, except for the proton that is, instead, covalently bound.

Di Tommaso, S., Giannici, F., Mossuto Marculescu, A., Martorana, A., Adamo, C., Labat, F. (2014). Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites. THE JOURNAL OF CHEMICAL PHYSICS, 141, 024704-1-024704-9 [10.1063/1.4886338].

Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites

DI TOMMASO, Stefania;GIANNICI, Francesco;MOSSUTO MARCULESCU, Adriana;MARTORANA, Antonino;
2014-01-01

Abstract

A comprehensive theoretical investigation of the MLaNb2O7 (M=H, Li, Na, K, Rb and Cs) series of ion-exchangeable layered perovskite is presented. These perovskites are particular interesting in view of their potential applications as inorganic supports for the design of new hybrid inorganic-organic proton conductors. In particular, their structural and electronic properties have been investigated by periodic calculations in the framework of Density Functional Theory, using different exchange-correlation functionals. A general very good agreement with the available experimental (XRD, NPD and EXAFS) data has been found. The structure of the protonated HLaNb2O7 form has also been further clarified and a new tetragonal space group is proposed for this compound, better reproducing the experimental cell parameters and yielding to a more realistic picture of the system. The electronic investigation highlighted that all the compounds considered are very similar to each other and that the interaction between interlayer cations and perovskite slabs is purely ionic, except for the proton that is, instead, covalently bound.
2014
Di Tommaso, S., Giannici, F., Mossuto Marculescu, A., Martorana, A., Adamo, C., Labat, F. (2014). Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites. THE JOURNAL OF CHEMICAL PHYSICS, 141, 024704-1-024704-9 [10.1063/1.4886338].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/95367
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