Hydrogen Adsorption on Α-Fe2o3 Nanorods: A Molecular Dynamics Simulation Study
Computational materials science(2024)
摘要
Gas adsorption primarily occurs on the surface of sensitive materials, making the surface structure of the material closely related to this process. High-quality sensitive materials require a high surface area and high surface activity. Nanomaterials, due to their extremely high surface area, exhibit superior sensing performance. In this study, we designed four different types of alpha-Fe2O3 nanorods (standing nanorod, nano-zigzag, surface-threaded, sugar-gourd-shaped) and employed reactive molecular dynamics to investigate the adsorption performance of these nanorods for hydrogen. The results indicate that, compared to standing nanorod, the nano-zigzag structures exhibit poorer adsorption efficiency for hydrogen, while the surface-threaded and sugar-gourd-shaped structures demonstrate excellent adsorption performance. The width of thread on surface-threaded nanorods has certain influence on the adsorption rate but has minimal impact on the adsorption amount. The adsorption efficiency of sugar-gourd-shaped nanorods is notably affected by the diameter of the spheres. Within the range of 300- 600 K, increasing temperature is detrimental to the adsorption of hydrogen on the alpha-Fe2O3 nanostructured surfaces. These findings provide useful information on the structural design of gas sensors at the nanoscale.
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关键词
alpha-Fe 2 O 3,Nanostructure,Hydrogen,Molecular dynamics,Gas adsorption
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