De novo design of microporous transition metal oxides
- 1 January 1998
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 18,p. 1943-1944
- https://doi.org/10.1039/a804804e
Abstract
Ab initio Hartree–Fock calculations are performed on the molybdenum and tungsten trioxides and bronzes, obtained by inserting alkali metal atoms or larger species in the MO3 framework; we examine four known polymorphs and two new structures with a microporous architecture, and characterise their relative stability; we also explore the synthesis conditions under which the microporous polymorphs may be obtained, by designing potential organic templates.Keywords
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