M. Elena Arroyo-de Dompablo^1*, Jose Luis Casals¹

1 Departamento de Química Inorgánica, Facultad de Cc. Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain

* Corresponding authors emails: e.arroyo@quim.ucm.es

DOI10.24435/materialscloud:3n-e8 [version v1]

Publication date: Jan 19, 2021

How to cite this record

M. Elena Arroyo-de Dompablo, Jose Luis Casals, Analysis of minerals as electrode materials for Ca-based rechargeable batteries, Materials Cloud Archive 2021.11 (2021), https://doi.org/10.24435/materialscloud:3n-e8

Description

Rechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the development of alternative high energy density electrochemical energy storage systems. Rechargeable batteries based on a Ca metal anode can exhibit advantages in terms of energy density, safety and cost. The development of rechargeable Ca metal batteries requires the identification of suitable high specific energy cathode materials. This work focuses on Ca-bearing minerals because they represent stable and abundant compounds. Suitable minerals should contain a transition metal able of being reversibly reduced and oxidized, which points to several major classes of silicates and carbonates: olivine (CaFeSiO4; kirschsteinite), pyroxene (CaFe/MnSi2O6; hedenbergite and johannsenite, respectively), garnet (Ca3Fe/Cr2Si3O12; andradite and uvarovite, respectively), amphibole (Ca2Fe5Si8O22(OH)2; ferroactinolite) and double carbonates (CaMn(CO3)2; kutnahorite and CaFe(CO3)2; ankerite). This work discusses their electrode characteristics based on crystal chemistry analysis and density functional theory (DFT) calculations. The results indicate that upon Ca deintercalation, compounds such as pyroxene, garnet and double carbonate minerals could display high theoretical energy densities (ranging from 780 to 1500 Wh/kg) with moderate structural modifications. As a downside, DFT calculations indicate a hampered Ca mobility in their crystal structures. The overall analysis then disregards olivine, garnet, pyroxene, amphibole and double carbonates as structural types for future Ca-cathode materials design.

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File name	Size	Description
README.txt MD5md5:b76a1ef7259e0694cbb715c4caa68683	449 Bytes	Readme file
minerals.tar MD5md5:cc084f7947b76e5ef4f501dd30b5b66c	125.6 MiB	VASP data

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Keywords

Batteries Geochemistry Minerals Electrode materials