Trends and mechanisms of Guaiacol Hydrodeoxygenation on Transition Metals - data

This dataset was produced in course of a density functional theory (DFT) study of trends and mechanisms of guaiacol hydrodeoxygenation. Six transition metal surfaces, Fe (110), Co (0001), Ni (111), Cu (111), Pd (111) and Pt (111), were investigated as catalysts for the HDO of lignin derivates to benzene, where guaiacol was used as a model compound derived from lignin. This work used the generalised gradient approximation (GGA) with the revised functional of Perdew-Burke-Ernzerhof (RPBE). The dataset file (.xlsx) contains bond length and distance between the transition metals and the guaiacol, the reaction and activation energies for the seven different pathways in the guaiacol conversion and the important information to create three relationship models (Bronsted-Evans-Polanyi and transition state scaling).

Research results based upon these data are published at https://doi.org/10.3389/fctls.2022.861364