Abstract
The reactive dynamics simulation with a reactive force field is a potentially effective method for investigating large systems (>1000 atoms) and has been employed in this study to analyze the hydrogen adsorption on FeO and Fe2O3. The adsorption behavior of hydrogen on FeO and Fe2O3 substrates have been compared by calculating the adsorption amount, adsorption rate and adsorption energy. The adsorption process at different temperatures (300 K and 1173 K) and pressures (200, 300 and 400 molecules) have been studied respectively, and the influences of these factors on the adsorption type and adsorption mechanism are compared, which are defined mainly by analyzing the radial distribution function (RDF) of different systems. The results show that Fe2O3-H2 system has a lower adsorption energy of −1.86 Kcal/mol, and a higher temperature promotes the chemical adsorption, increasing the hydrogen bond length. The results provide references and ideas for hydrogen adsorption on iron oxides.
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