Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc2C: a density functional theory investigation

In this work, we investigated calcium binding and diffusion on pristine and biaxially strained 2D Sc2C via density functional theory calculations, for potential applications in calcium-ion batteries (CIBs). We found that 2D Sc2C is metallic under PBE, HSE06, and DFT+U approximation conditions, and t...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-01, Vol.26 (5), p.4298-4305
Hauptverfasser:	Putungan, Darwin B, Christian Loer T Llemit, Santos-Putungan, Alexandra B, Sarmago, Roland V, Gebauer, Ralph
Format:	Artikel
Sprache:	eng
Schlagworte:	Calcium Compressive properties Density functional theory Diffusion barriers Electrode materials Mathematical analysis New technology Open circuit voltage Specific energy
Online-Zugang:	Volltext
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