Charge Transfer in Oxide Solid Fuel Cells

Shi, Jing; Yun, Sining

doi:10.1002/9783527812790.ch8

Cited by 1 publication

(2 citation statements)

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“…As RbBiNb 2 O 7 has a strong ability to store protons, the bulk proton-diffusion mechanics in RbBiNb 2 O 7 was studied, and the possibility of RbBiNb 2 O 7 acting as an electrolyte membrane in SOFCs is discussed. It is well known that protonic conduction can be described by the Grötthuss diffusion mechanism, which involves two elementary mechanisms: the proton jumping from a bonded O ion to the adjacent O ions, and O–H rotation around the bound O ions by approximately 90° [ 14 , 46 ]. Therefore, long-range proton diffusion in ABO 3 perovskites can be achieved by a sequence of proton migrations between neighboring O ions and the reorientations of O–H.…”

Section: Resultsmentioning

confidence: 99%

“…A number of perovskite oxides have recently been studied as electrode materials in SOFCs [ 13 ]. These materials usually exhibit improved ionic conductivity performance at lower temperatures [ 14 , 15 , 16 ]. Under fuel cell operating conditions, the strongly correlated perovskite SmNiO 3 undergoes a Mott transition from a metal into an insulator with high proton conductivity.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb2O7

et al. 2021

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Perovskite materials are considered to be promising electrolyte membrane candidates for electrochemical applications owing to their excellent proton- or oxide-ion-conducting properties. RbBiNb2O7 is a double-layered Dion–Jacobson perovskite oxide, with Pmc21 symmetry. In this study, the electronic structure and proton-diffusion properties of bulk RbBiNb2O7 were systematically investigated using first-principles calculations. The unique layered crystal structure of RbBiNb2O7 plays a crucial role in proton storage and proton conductivity. Different proton-diffusion steps in RbBiNb2O7 were considered, and the activation energies of the relevant diffusion steps were evaluated using the climbing image-nudged elastic band (CI-NEB) technique. The proton diffusion in RbBiNb2O7 presents a two-dimensional layered characteristic in the a-b plane, owing to its layered crystalline nature. According to the transition state calculations, our results show that the bulk RbBiNb2O7 exhibits good proton-transport behavior in the a-b plane, which is better than many perovskite oxides, such as CaTiO3, CaZrO3, and SrZrO3. The proton diffusion in the Rb–O and Nb–O layers is isolated by a higher energy barrier of 0.86 eV. The strong octahedral tilting in RbBiNb2O7 would promote proton transport. Our study reveals the microscopic mechanisms of proton conductivity in Dion–Jacobson structured RbBiNb2O7, and provides theoretical evidence for its potential application as an electrolyte in solid oxide fuel cells (SOFCs).

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Section: Resultsmentioning

confidence: 99%