Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia–silica system

• DOI: 10.1016/j.cplett.2013.01.032
• Publication Date: 2013-01-29T21:16:01Z
• Authors: Jarosław Handzlik; Kamil Kurleto
• Keywords: Chromia; Thermochemistry

Abstract Performance of GGA, meta-GGA, hybrid GGA and hybrid meta-GGA DFT methods in predicting relative energies of gas phase chromium oxo compounds is studied. The most accurate functionals are PW91, mPWKCIS, PBE, MPWLYP1M, BP86, M06-L and VSXC. The properties and relative energies of isolated Cr(VI) oxo species on silica have been further investigated applying three DFT methods in parallel. For the silica model used in this work, it is predicted that both monooxo and dioxo Cr(VI) species can be present in CrO 3 /SiO 2 system under dehydrated conditions.