Article ID Journal Published Year Pages File Type
5382175 Chemical Physics Letters 2013 5 Pages PDF
Abstract
► An accuracy of DFT methods in thermochemistry of chromium oxo compounds is tested. ► Relative stabilities of Cr(VI) species on SiO2 are predicted using cluster models. ► Both monooxo and dioxo Cr(VI) surface species can exist under dehydrated conditions.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia-silica system
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