Lignin is a large fraction of biomass and its derivatives are of higher energy density than those from cellulose and hemi-cellulose. Utilization of lignin derivatives, such as cresol, guaiacol, etc. requires selective removal of oxygen and potentially of other side groups. Little is known about the mechanisms of these molecules on catalyst surfaces and what catalysts may be more effective for such processes. Density functional theory is used to study the adsorption of various lignin derivatives and the initial hydrodeoxygenation (HDO) reactions on various metal catalysts. In order to facilitate the development of reaction mechanism of these molecules, we assess previous Brønsted–Evans–Polanyi (BEP) correlations for small open chain molecules and develop new BEP relations using a select group of phenolic compounds. These relations are applied to construct potential energy surfaces and microkinetic models. Insights into the key pathways are developed and comparison to experimental data is also shown.

Insights into the hydrodeoxygenation mechanisms for lignin upgrade

249th National Meeting (2015)

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