De novo design of microporous transition metal oxides

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.