Alcohols and sugars can be produced from biomass. Transforming these compounds into, e.g., hydrogen by reforming is a way to produce sustainable fuels. However, hydrogen production from long-chain alcohols has very complex reaction networks. Even for a simple alcohol like ethylene glycol, there are many possible intermediates and reactions. Understanding the mechanism of such reactions under different operation conditions is important for the development of efficient catalytic processes to produce hydrogen from biomass.

Núria López and colleagues, Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain, have created a complete multiscale model on alcohol reforming. The models are based on density functional theory (DFT) calculations and microkinetics. The researchers studied the decomposition reaction pathways of ethanol, glycerol, and ethylene glycol on four different metals: palladium, platinum, ruthenium, and copper. They computed more than 1000 different transition states and developed strategies to avoid the formation of catalyst poisons.

All calculations are openly available in the ioChem-BD database. According to the team, this will give researchers a starting point for the analysis of the reaction pathways of longer alcohols. Using the generated data, chemists could develop fast screening tools and machine learning algorithms to predict the efficiency of new catalysts for hydrogen production.

• Microkinetics of alcohol reforming for H₂ production from a FAIR density functional theory database,
  Qiang Li, Rodrigo García-Muelas, Núria López,
  Nat. Commun. 2018.
  https://doi.org/10.1038/s41467-018-02884-y