title: In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni).
abstract: 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.
authors.affiliation: Malta Consolider Team, Departamento de Química Inorgánica, Universidad Complutense de Madrid, 28040 Madrid, Spain. e.arroyo@quim.ucm.es.
authors.forename: M E
authors.initials: ME
authors.lastname: Arroyo-de Dompablo
authors.affiliation: Toyota Motor Europe, Research & Development 3, Advanced Technology 1, Technical Centre, Hoge Wei 33 B, B-1930 Zaventem, Belgium.
authors.forename: C
authors.initials: C
authors.lastname: Krich
authors.affiliation: Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Campus UAB, E-08193 Bellaterra, Catalonia, Spain.
authors.forename: J
authors.initials: J
authors.lastname: Nava-Avendaño
authors.affiliation: Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Campus UAB, E-08193 Bellaterra, Catalonia, Spain.
authors.forename: M R
authors.initials: MR
authors.lastname: Palacín
authors.affiliation: Toyota Motor Europe, Research & Development 3, Advanced Technology 1, Technical Centre, Hoge Wei 33 B, B-1930 Zaventem, Belgium.
authors.forename: F
authors.initials: F
authors.lastname: Bardé