Chemical and structural origin of hole states in yttria-stabilized zirconia
Source abstract
Abstract
Abstract Yttria-stabilized zirconia (YSZ) has important electrochemical applications as a fast oxygen ion conductor and is the state-of-the-art electrolyte material for solid oxide fuel/electrolyzer cells. While much attention has been paid to the fast oxygen ion conduction, the electronic conductivity and especially hole carriers are not well understood, yet essential for the electrochemical stability, conduction kinetics and microstructural evolution in YSZ. The present work uses first-principles calculations to illustrate the chemical nature and local structural features of hole states in oxidized YSZ. Three types of hole states have been identified, including delocalized hole states on normal oxygen ions, localized hole states on special oxygen ions with extreme local structures, and peroxide-like groups. The implications on various experimental observations are discussed.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advancements in Solid Oxide Fuel Cells · Electronic and Structural Properties of Oxides · Electrocatalysts for Energy Conversion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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