Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Qiang Li, Rodrigo García-Muelas and Núria López ()
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Qiang Li: The Barcelona Institute of Science and Technology
Rodrigo García-Muelas: The Barcelona Institute of Science and Technology
Núria López: The Barcelona Institute of Science and Technology

Nature Communications, 2018, vol. 9, issue 1, 1-8

Abstract: Abstract 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.

Date: 2018
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DOI: 10.1038/s41467-018-02884-y

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