A First?Principles?Based Sub?Lattice Formalism for Predicting Off?Stoichiometry in Materials for Solar Thermochemical Applications [electronic resource] : The Example of Ceria

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Tác giả:

Ngôn ngữ: eng

Ký hiệu phân loại: 621.3 Electrical, magnetic, optical, communications, computer engineering; electronics, lighting

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020

Mô tả vật lý: Size: Article No. 2000112 : , digital, PDF file.

Bộ sưu tập: Metadata

ID: 255590

 Theoretical models that reliably can predict off-stoichiometry in materials via accurate descriptions of underlying thermodynamics are crucial for energy applications. For example, transition-metal and rare-earth oxides that can tolerate a large number of oxygen vacancies, such as CeO<
 sub>
 2<
 /sub>
  and doped CeO<
 sub>
 2<
 /sub>
 , can split water and carbon dioxide via a two-step, oxide-based solar thermochemical (STC) cycle. The search for new STC materials with a performance superior to that of state-of-the-art CeO<
 sub>
 2<
 /sub>
  can benefit from predictions accurately describing the thermodynamics of oxygen vacancies. The sub-lattice formalism, a common tool used to fit experimental data and build temperature-composition phase diagrams, can be useful in this context. Here, sub-lattice models are derived solely from zero-temperature quantum mechanics calculations to estimate fairly accurate temperature- and oxygen-partial-pressure-dependent off-stoichiometries in CeO<
 sub>
 2<
 /sub>
  and Zr-doped CeO<
 sub>
 2<
 /sub>
 . Physical motivations for deriving some of the ?excess? sub-lattice model parameters directly from quantum mechanical calculations, instead of fitting to minimize deviations from experimental and/or theoretical data, are identified. As a result, important limitations and approximations of the approach used are specified and extensions to multi-cation oxides are also suggested to help identify novel candidates for water and carbon dioxide splitting and related applications.
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