Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study - data

The dataset presented is associated with a computational investigation of how guaiacol, a bio-mass model compound, undergoes hydrodeoxygenation on the surface of molybdenum carbide, in order to gain insight for biomass conversion processes. We use density functional theory computational simulations to model energetic processes, and transition state theory coupled with microkinetic modelling to simulate reaction rates. The dataset herein contains: a) the absolute energy used to determine relative energy changes b) the kinetic data used to determine reaction rates