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Quantum mechanical investigations on the insertion compounds of early transition metal oxides

Cora, F; Catlow, CRA; (2000) Quantum mechanical investigations on the insertion compounds of early transition metal oxides. PHYS STATUS SOLIDI B , 217 (1) 577 - 598.

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Abstract

We present the results of electronic structure ab initio Hartree-Fock calculations performed on the perovskite, hexagonal, pyrochlore and layered polymorphic structures of MoO3 and WO3. 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 MoO3 and WO3 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 MoO3 and WO3.

Type:Article
Title:Quantum mechanical investigations on the insertion compounds of early transition metal oxides
Keywords:OCTAHEDRAL MOLECULAR-SIEVES, TUNGSTEN TRIOXIDE FILMS, ABINITIO HARTREE-FOCK, X-RAY-DIFFRACTION, CRYSTAL-STRUCTURE, ELECTRONIC-STRUCTURE, MANGANESE OXIDE, PEROVSKITE STRUCTURE, WO3, LITHIUM
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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