Microkinetic modeling of aqueous phase biomass conversion:Application to ethylene glycol reforming

Abstract

In this communication, we develop automatically a reaction network for ethylene glycol reforming on Pt. We employ a recently introduced group additivity scheme for estimation of thermochemistry over metal catalysts in vapor phase and in solution along with Bronsted-Evans-Polanyi (BEP) relations for vapor phase kinetics to parameterize microkinetic models for vapor and aqueous phases. Unlike vapor-phase reforming, we show that solvent occupies a significant fraction of surface sites and by doing this, it shifts the water-gas shift reaction to CO2 and H-2 and avoids poisoning of the catalyst by CO. The model is found to be in reasonable agreement with the experimental data. (C) 2019 Elsevier Ltd. All rights reserved.