Dehydrogenation and Dehydration of Formic Acid over Orthorhombic Molybdenum Carbide - Data

The dataset presented is associated with a computational investigation of how formic acid, a bio-mass model compound, interacts with 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.