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Quantum Mechanical Investigations on the Insertion Compounds of Early Transition Metal Oxides
Author(s) -
Corà F.,
Catlow C.R.A.
Publication year - 2000
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/(sici)1521-3951(200001)217:1<577::aid-pssb577>3.0.co;2-3
Subject(s) - oxide , materials science , chemical physics , chalcogen , tungsten compounds , pyrochlore , transition metal , ab initio , electrochromic devices , ion , microporous material , electrochromism , tungsten , chemistry , crystallography , biochemistry , organic chemistry , electrode , metallurgy , phase (matter) , catalysis , composite material
We present the results of electronic structure ab initio Hartree‐Fock calculations performed on the perovskite, hexagonal, pyrochlore and layered polymorphic structures of MoO 3 and WO 3 . We also examine their sodium and potassium insertion compounds, i.e. the molybdenum and tungsten bronzes; the materials examined are at the basis of applications in electrochromic devices and rechargeable batteries. Results of the calculations allow to gain insight into the processes occurring at the atomic level during the insertion process: we examine the relative stability of the host MoO 3 and WO 3 frameworks under addition of electrons to the conduction band, and extraframework ions in the empty interstices of the host lattice, which occur upon electrochemical insertion. The extraframework ions show a templating behaviour for the structure of the host transition metal oxide framework, reminiscent of zeolite synthesis. We exploit the knowledge gained in the latter field of research to examine the feasibility of the synthesis of novel microporous transition metal oxide lattices with composition MoO 3 and WO 3 .