Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4886338
Keywords
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Funding
- FIRB project INCYPIT - INnovative Ceramic and hYbrid materials for Proton conducting fuel cells at Intermediate Temperature: design, characterization and device assembly
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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 in 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. (C) 2014 AIP Publishing LLC.
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