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Project abstract for group bhana
DFT Studies of Methanol to Gasoline Conversion on Zeolites
This group uses MSI resources to study mechanisms for the selective homologation of C1 compounds to form gasoline range hydrocarbons using inorganic catalysts. During 2013, computational efforts were directed towards improving understanding of the catalytic conversion of methanol over acid-form zeolites (i.e., methanol-to-hydrocarbons). Olefin cracking is an important reaction in many chemical processes, including the methanol-to-hydrocarbons process. Through the use of density functional theory, this investigation revealed novel relationships between charges on atomic fragments in the system and the energy barrier for cracking thereby enabling quantitative structure-function relationships to be developed for this chemistry. This research has recently been accepted for publication in the Journal of Physical Chemistry C. Currently, computational resources are being used to investigate the dealkylation of ethene from specific aromatic precursors that have been identified through experimental means. The source of ethene addresses one of the fundamental aspects of methanol-to-hydrocarbons chemistry, which is the origin of the first C-C bonds. Future works involves investigation of the mechanisms responsible for the formation of light olefins.
A bibliography of publications acknowledging MSI resources is attached.