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oai:figshare.com:article/33793471 2026-09-15T12:44:59Z portal_1197 item_type_3 month_year_09_2026

Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms Christopher Robertson (6095033) Idil Ismail (24438737) Scott Habershon (1263891) Chemical reactions Reaction mechanisms (Chemistry) Carbon monoxide -- Oxidation Nanoparticles Platinum -- Oxidation Migrated from ePrints Numerous different algorithms have been developed over the last few years which are capable of generating large, dense chemical reaction networks describing the inherent chemical reactivity of a collection of discrete molecules. For all elementary reactions in a given reaction network, reaction rate calculations, followed by direct micro-kinetic modelling, enables one to predict macroscopic outcomes (e. g. rate laws, product selectivity) based on atomistic input data. However, for chemical reaction networks containing thousands of reactant molecules, such simulations can be extremely time-consuming; in addition, the complex coupled time-dependence of molecular concentrations can present challenges when seeking essential mechanistic features. In this Article, we instead present an algorithm which seeks to predict the “most likely” reaction mechanism, or competing mechanisms, connecting any two user-selected reactant and product species, given a previously-generated reaction network as input. The approach is successfully tested for reaction networks (containing tens of thousands of possible reactions) describing the carbon monoxide oxidation on platinum nanoparticles.<br><br>This directory contains the data and processing files necessary to produce the plots in Figure 7 in the related paper. In each directory, the xyz file contains the structures along the minimum energy paths, and the .prof files contains the energies of the points along the minimum energy paths. The plot.tex files are LaTeX files used to generate the final pdf figures. 2020-03-03T00:00:00Z Dataset Dataset 10.82444/warw.33793471.v1 https://figshare.com/articles/dataset/Data_for_Traversing_dense_networks_of_elementary_chemical_reactions_to_predict_minimum-energy_reaction_mechanisms/33793471 CC BY 4.0