Methanol decomposition on metals has been subject of several theoretical studies, usually concentrating on a particular set of reactions in the main reaction path. In this work, we present an extensive study that considers all potential elementary steps for four close-packed surfaces including Cu, Ru, Pt, and Pd that shows the different behaviors and alternative routes through which the decomposition can take place by theoretical methods, including dispersion contributions. Decomposition follows different paths on these metals; while Cu would produce CH 2 O, CO is the major product for the other metals. In addition, coverage effects might change the first step in Pt and Ru from methylenic to alcohol H activation. Alternatively the reaction network can be inspected for the formation of methanol from CO and hydrogen. Under these conditions, Cu generates CH 2 O and only at very high H coverages is methanol likely to appear. On Pd, methanol formation and CHOH dissociation compete, thus leading to an inefficient process. A similar path takes place for Pt. For Ru the lateral paths leading to C−O breaking can occur at several points in the reaction network, never reaching CH 3 OH. A compilation of the results with comparable computational setups presents a detailed database that can be added to the thermodynamics and kinetics for other reactions, such as methanation, with which they share a common list of reactions, or employed when analyzing larger alcohols such as those derived from biomass.

Ternary Ni–Co–P nanoparticles with optimized electronic structures strongly interact with ammonia-borane, resulting in the marked improvement of catalytic activity.

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.