Theoretical and Experimental Studies of CC versus CO Bond Scission of Ethylene Glycol Reaction Pathways via Metal-Modified Molybdenum Carbides
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Designing catalysts with high activity and selectivity for biomass conversion to fuels and chemicals requires the understanding and controlling of the bond scission mechanism in biomass derivatives. In the current study, ethylene glycol, the smallest polyol from cellulose with the same atomic C/O ratio as C5 and C6 sugars, is employed as a surrogate molecule for controlling the bond scission sequence of O-H, C-H, C-O, and C-C bonds. A promising methodology for catalyst design is established in this work by constructing a microkinetic model to predict the activity and selectivity for ethylene glycol transformation reactions on molybdenum carbide (Mo2C) and metal-modified Mo2C surfaces, followed by supplementing the theoretical prediction with temperature program desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) experiments on model surfaces. The fundamental insights from the theoretical approach and experimental results thus helps to guide the catalyst design and reduce the number of catalyst candidates in future experiments. 2014 American Chemical Society.
author list (cited authors)
Yu, W., Salciccioli, M., Xiong, K. e., Barteau, M. A., Vlachos, D. G., & Chen, J. G.