Implications of Oxygen–Sulfur Exchange on Structural, Electronic Properties, and Stability of Alkali‐Metal Hexatitanates | Zendy

Zulueta Leyva Yohandys Alexis | Zendy; Nguyen Minh Tho | Zendy

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Implications of Oxygen–Sulfur Exchange on Structural, Electronic Properties, and Stability of Alkali‐Metal Hexatitanates

Author(s) -

Zulueta Leyva Yohandys Alexis,

Nguyen Minh Tho

Publication year - 2019

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.201800568

Subject(s) - alkali metal , oxygen , metal , oxide , sulfur , electronic structure , density functional theory , transition metal , standard enthalpy of formation , thermal stability , chemistry , materials science , structural stability , inorganic chemistry , computational chemistry , metallurgy , biochemistry , organic chemistry , catalysis , structural engineering , engineering

The structural and electronic properties and thermal stability of a new series of sulfur‐containing compounds (A 2 Ti 6 S 13 [A = Li + , Na + , or K + ]) are studied using density functional theory (DFT). The calculated equilibrium lattice parameters are larger compared to their oxide counterparts, Li 2 Ti 6 O 13 , Na 2 Ti 6 O 13 , and K 2 Ti 6 O 13 . These new compounds are thermodynamically stable with standard molar formation enthalpies of −8743, −8389, and −8386 kJ mol −1 , and a cell voltage per A + insertion/desertion process of roughly 2 V, which is comparable with the oxygen‐based systems. The electronic band structures of these systems indicate a semiconductor‐to‐metallic transition, where the metallic character is more accentuated for K 2 Ti 6 S 13 and Li 2 Ti 6 S 13 .

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