مورد إلكتروني
In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)
| العنوان: | In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni) |
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| بيانات النشر: | Royal Society of Chemistry (UK) 2016-08-07 |
| تفاصيل مُضافة: | Toyota Motor Corporation Ministerio de Economía y Competitividad (España) Arroyo-de Dompablo, M. Elena Krich, Christopher Nava Avendaño, Jessica Palacín, M. Rosa Bardé, Fanny |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Basic electrochemical characteristics of CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni) as cathode materials for Ca ion batteries are investigated using first principles calculations at the Density Functional Theory level (DFT). Calculations have been performed within the Generalized Gradient Approximation (GGA) and GGA+U methodologies, and considering cubic and orthorhombic perovskite structures for CaxMO3 (x = 0, 0.25, 0.5, 0.75 and 1). The analysis of the calculated voltage–composition profile and volume variations identifies CaMoO3 as the most promising perovskite compound. It combines good electronic conductivity, moderate crystal structure modifications, and activity in the 2–3 V region with several intermediate CaxMoO3 phases. However, we found too large barriers for Ca diffusion (around 2 eV) which are inherent to the perovskite structure. The CaMoO3 perovskite was synthesized, characterized and electrochemically tested, and results confirmed the predicted trends. |
| مصطلحات الفهرس: | Perovskites, Ca-ion batteries, CaMoO3, Ca insertion, artículo |
| URL: | Postprint Sí info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496 |
| الإتاحة: | Open access content. Open access content openAccess |
| ملاحظة: | English |
| أرقام أخرى: | CTK oai:digital.csic.es:10261/147901 Physical Chemistry Chemical Physics 18(29): 19966-19972 (2016) 1463-9076 10.1039/C6CP03381D 1105206484 |
| المصدر المساهم: | CSIC From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.on1105206484 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |