Understanding Proton Introduction and Migration in Yttria-Stabilized Zirconia from DFT Calculations and Muon-Spin Spectroscopy
Abstract
YSZ is a compound with an important role in electrochemistry applications, due to its high electrical conductivity.It is commonly used as electrolyte in solid-oxide fuel cells.Several studies have also suggested additional uses of this material as a proton conductor, when grown in Nc form.The present research reports combined theoretical and experimental results that examined the incorporation and properties of proton defect in YSZ.The calculations were based on DFT and NEB methods.MSS was also performed by studying muons evolution, a lighter hydrogen particle with non-zero spin.The results provided vital information on the formation energetics of proton defect, its migration behavior and electronic structure.
Fields of Study & Subjects
Advancements in Solid Oxide Fuel Cells
Muon and positron interactions and applications
Solid-state spectroscopy and crystallography
Publication details
- Journal / source
- Portugaliae electrochimica acta
- Volume
- 44
- Issue
- 2
- Pages
- 141–151
- Publication date
- 1 January 2026
- Language
- EN