Abstract
The energetics of hydrogen atoms (H) adsorption and absorption on the bcc-Fe(100) surface are investigated based on DFT. We conclude that H permeate from the surface goes into bulk via hopping between nearest-neighbor T-sites is an endothermic process determined by the surface permeation barrier (Ep). Combined with thermodynamic analysis, we predict that Mn, Cr, and V doped surfaces have smaller H coverage (θ) and higher Ep, while W, Nb, Mo, Ti, Co, and C doped surfaces have higher θ and Ep compared with the pure-Fe surface. Doping these alloy elements inhibits H diffusivity, guiding the design of steel’s hydrogen-resistant surfaces.
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