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Absorption and adsorption of hydrogen in B2-FeA1: Ab initio study

Abstract : Using the density functional theory and the pseudo-potential approach, the behavior of atomic hydrogen in bulk and surface of B2-FeAl was studied. In Al-rich environment without structural defects, the hydrogen atom prefers to stabilize in octahedral site. However, the most favorable double defect cases were hydrogen with Al-vacancy followed by hydrogen with Al-antisite. For the surface case, the obtained results have shown that H was always attracted by (0 0 1) and (1 1 0) surfaces. The diffusion of H to the bulk was predicted to be favorable for (1 1 0) and unfavorable for (0 0 1) Fe-terminated. The behavior of H in B2-FeAl H was highly dependent on the local environment and the surface orientation.
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https://hal.univ-lorraine.fr/hal-01500663
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Submitted on : Monday, April 3, 2017 - 3:23:28 PM
Last modification on : Tuesday, August 30, 2022 - 5:08:39 PM

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M. Gallouze, A. Kellou, D. Hamoutene, Thierry Grosdidier, M. Drir. Absorption and adsorption of hydrogen in B2-FeA1: Ab initio study. Physica B: Condensed Matter, 2013, 416, pp.1-7. ⟨10.1016/j.physb.2013.02.006⟩. ⟨hal-01500663⟩

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