Pressure-regulated hydrogen dissociation process on α-Fe (110) surfaces: A GCMC-coupled reactive molecular dynamics investigation

RZ Gao and BH Xing and L Wei and CT Shen and ZL Hua and J Shang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 185, 152012 (2025).

DOI: 10.1016/j.ijhydene.2025.152012

This study introduces a novel method integrating ReaxFF molecular dynamics with the grand canonical Monte Carlo (GCMC) method to investigate the adsorption and dissociation of hydrogen on the alpha- Fe(110) surface under the coupling effect of pressure and temperature. The vacuum layer of the slab model is connected to a virtual hydrogen reservoir, maintaining a constant H2 molecule count during reactions. enabling direct analysis of hydrogen behavior on Fe under specified conditions. Studies have shown that the dissociation of hydrogen on the alpha-Fe(110) surface can be described using the Langmuir equation. Counterintuitively, at lower pressures, physical adsorption predominantly governs the number of hydrogen atoms entering the alpha- Fe(110) surface in a steady state, with a stable adsorption layer forming at lower temperatures to enhance hydrogen uptake. Conversely, at higher pressures, dissociation prevails, with an elevated dissociation probability at higher temperatures driving more hydrogen atoms entering the alpha-Fe(110) surface.

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