Ternary transition metal chalcogenides Ti2PX2 (X = S, Se, Te) anodes for high performance metal-ion batteries: A DFT study

Ternary transition metal chalcogenides Ti2PX2 (X = S, Se, Te) anodes for high performance metal-ion batteries: A DFT study

[Display omitted] •Ti2PX2 (X = S, Se, Te) monolayers are thermodynamically stable.•The theoretical capacity of Ti2PX2-Na is predicted to be 421–842 mAhg−1.•Ti2PX2 shows a low diffusion barrier energy, e.g., Na (~0.1 eV) and K (~0.07 eV).•Ti2PX2-Na exhibits a small lattice expansion (...

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Veröffentlicht in:Applied surface science 2021-06, Vol.550, p.149177, Article 149177
Hauptverfasser: Ge, Baoxin, Chen, Biyi, Li, Longhua
Format: Artikel
Sprache:eng
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Zusammenfassung:[Display omitted] •Ti2PX2 (X = S, Se, Te) monolayers are thermodynamically stable.•The theoretical capacity of Ti2PX2-Na is predicted to be 421–842 mAhg−1.•Ti2PX2 shows a low diffusion barrier energy, e.g., Na (~0.1 eV) and K (~0.07 eV).•Ti2PX2-Na exhibits a small lattice expansion (
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2021.149177