DONATIEN-CABALLEROS, Juan Carlos; MUT-BENITEZ, Rafael Francisco; ZULUETA, Yohandys A.    THO-NGUYEN, Minh. Strontium stannate as an alternative anode for alkali-ion batteries. []. , 35, 1, pp. 3-13.   17--2023. ISSN 2224-5421.

In this work, the structural, electronic and transport properties of SrSnO3 are explored using density functional theory and forcefield-based simulations. The results of structural and electronic properties are in line with the experiments. Results on alkali ion transport properties reveal lower diffusion activation energies of 0,25; 0,28 and 0,44 eV and diffusion coefficient at ambient temperature of 9,6 × 10-11; 2,9 × 10-11 and 4,8 × 10-13 cm2s-1 for Li-, Na- and K-doped samples, respectively. These predicted properties provides new evidence to consider SrSnO3 for use as an alternative anode, in particular for both Na- and K-ion batteries.

: SrSnO3; Li-ion battery; alkali-ion battery; atomistic simulations; Li-ion migration..

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