Premium
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 .