Microkinetics of alcohol reforming for H(2) production from a FAIR density functional theory database

The large-scale production of hydrogen from biomass under industrial conditions is fundamental for a sustainable future. Here we present a multiscale study of the available reforming technologies based on a density functional theory open database that allows the formulation of linear scaling relationships and microkinetics. The database fulfills the FAIR criteria: findability, accessibility, interoperability and reusability. Moreover, it contains more than 1000 transition states for the decomposition of C(2) alcohols on close-packed Cu, Ru, Pd, and Pt surfaces. The microkinetic results for activity, selectivity toward H(2), and stability can be directly mapped to experiments, and the catalytic performance is controlled by various types of poisoning. Linear scaling relationships provide valid quantitative results that allow the extrapolation to larger compounds like glycerol. Our database presents a robust roadmap to investigate the complexity of biomass transformations through the use of small fragments as surrogates when investigated under different reaction conditions.