Recent technical reports of Department of Energy suggested that upgrading underutilized components of lignin would play a key role for biofuels to be economically competitive with petroleum-based fuels. Phenol is one of the feedstocks which can be obtained from catalytic upgrading of lignin; it is useful as a fuel additive and a building block for plastics. However, it is challenging to maximize production of simple phenol through selective removal of alkoxy groups of phenolic compounds in lignin. Here, we present a theory-experiment combined approach to develop catalysts for upgrading of lignin into simple phenol. Titania-supported vanadium oxides (VxOy/TiO2) were chosen as our target catalyst which has also been utilized for partial oxidation of alcohols. Guaiacol was used as a model compound for the alkoxy-substituted phenolic compounds in lignin, and reaction mechanisms for guaiacol conversion to phenol were investigated by density functional theory (DFT) calculations. Through the mechanism study, the reaction kinetics catalyzed by VO3/TiO2 and V2O5/TiO2 were compared to identify active form of vanadium oxide. Reaction energetics of cresol formation were also elucidated to examine phenol selectivity of the catalyst with respect to side products. It was found that V2O5/TiO2 is catalytically more active than VO3/TiO2 and it is also advantageous in terms of phenol selectivity. Structural analysis was performed to find features relevant to higher activity of V2O5/TiO2. These findings were verified by experiments using both lignin and the model compound as the reactant.

Development of supported vanadia catalysts for upgrading of lignin-derived compounds into simple phenols through theoretical and experimental approaches

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.