Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Qiang Li , Rodrigo García-Muelas & Núria López
A multiscale study of the available reforming technologies which 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. 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.
Full paper can be found in the link: https://doi.org/10.1038/s41467-018-02884-y
NATURE COMMUNICATIONS | (2018) 9:526
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