Abstract:
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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 C2 alcohols on close-packed Cu, Ru, Pd, and
Pt surfaces. The microkinetic results for activity, selectivity toward H2, 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. |