journal article·2023-04-10

Oxygen Vacancy Migration in Ca2Ga2+xGe1–xO7–0.5x Melilite

Xianyi Wei, Xiaohui Li, Xiaoge Wang, Jian Liu, Zhaoji Luo, Sihao Deng, Lunhua He, Junliang Sun, Xiaojun Kuang, Xianran Xing

ACS Applied Energy Materials· Volume 6· Issue 7
Publisher page

Abstract

Compared with interstitial defects, vacancy-mediated oxide ion conduction in melilite family received little attention. Herein, melilite-type oxide ion conductors of Ga-excess compositions Ca 2 Ga 2+ x Ge 1– x O 7–0.5 x (0 ≤ x ≤ 0.15) demonstrate remarkable oxygen vacancy migration by experimental and computational verifications. Neutron powder diffraction data and defect formation energies of oxygen vacancy revealed that oxygen vacancies favor occurring at the bridging O sites shared by four-linked (Ga/Ge)O 4 tetrahedra, opening the 5-fold rings coupled by the local structure relaxation around the oxygen vacancies. Molecular dynamics simulations revealed that the oxygen vacancies migration involves the cooperative rotation and deformation of adjacent tetrahedra, allowing the opening and re-forming of 5-fold rings in melilite structure. This study provides structural chemistry mechanisms on oxygen vacancy conduction in melilite structure.
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Research context

OpenAlex topics: Advanced Condensed Matter Physics · Advancements in Solid Oxide Fuel Cells · Microwave Dielectric Ceramics Synthesis

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

MOE Key Laboratory of New Processing Technology for Nonferrous Metal and Materials, Guangxi Key Laboratory of Optical and Electronic Materials and Devices, Guangxi Universities Key Laboratory of Nonferrous Metal Oxide Electronic Functional Materials and Devices, College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, People’s Republic of China

Beijing Advanced Innovation Center for Materials Genome Engineering, Institute of Solid State Chemistry, University of Science and Technology Beijing, Beijing 100083, People’s Republic of China

Guangxi Key Laboratory of Electrochemical and Magnetochemical Functional Materials, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, People’s Republic of China

College of Chemistry and Molecular Engineering, Peking University, Beijing National Laboratory for Molecular Science (BNLMS), Beijing 100871, People’s Republic of China

Songshan Lake Materials Laboratory, Dongguan 523808, China

Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academic of Sciences, Beijing 100190, People’s Republic of China

Spallation Neutron Source Science Center, Dongguan 523803, People’s Republic of China

Funding

Bagui Scholars Program of Guangxi Zhuang Autonomous Region · China Postdoctoral Science Foundation · Natural Science Foundation of Guangxi Province · National Natural Science Foundation of China · Key Laboratory of New Processing Technology for Nonferrous Metal and Materials · Guangxi Key Laboratory of Optical and Electronic Materials and Devices

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