Citation: Shou-Ying LI, Wei-Min ZHAO, Yong WANG. The First-principles Study of Hydrogen Adsorption and Diffusion on the Biaxial Strained Fe(110) Surface[J]. Chinese Journal of Structural Chemistry, ;2020, 39(3): 443-451. doi: 10.14102/j.cnki.0254-5861.2011-2499 shu

The First-principles Study of Hydrogen Adsorption and Diffusion on the Biaxial Strained Fe(110) Surface

Shou-Ying LI ^{a, b} ,
Wei-Min ZHAO ^a,, ,
Yong WANG ^a

a.
Schools of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
b.
Engineering Research Center for New Metallic Functional Materials, Qingdao Binhai University, Qingdao 266555, China

Corresponding author: Wei-Min ZHAO, zhaowm@upc.edu.cn
Received Date: 14 June 2019
Accepted Date: 12 November 2019

Fund Project: the Natural Science Foundation of Shandong Province ZR2017MEE005

Figures(7)

Hydrogen is known to play a negative role in mechanical properties of steel due to hydrogen embrittlement. Surface strain modifies the surface reactivity. In this paper, we employed spin-polarized periodic density functional to study the atomic H adsorption and diffusion on the biaxial strained Fe(110) surface. The result shows that the adsorption of H at the Tf site is the most stable on compressive surface and tensile surface. And H atom on the top site relaxes to Tf site on the strained surface. The adsorbed hydrogen atom at all calculated adsorption sites relaxes towards the surface due to the tensile strain. Lattice compression makes the bonding strength weaker between H atom and the surface. The analysis of the partial density of states shows that H 1s orbital hybridizes with the Fe 4s orbital. The result of charge density difference shows electrons are transferred from Fe to H atom. Compressive strain reduces the transferred electrons and decreases the Mulliken electrons of Fe 4s orbital, which weaken the bonding interaction between H and Fe atoms. H atom diffuses into subsurface through a distorted tetrahedron. Surface strain does not change diffusion path but affects the diffusion barrier energy. Tetrahedron gap volume in the transition state of compressive system decreases to increase the diffusion barrier. This suggests compressive strain impedes H penetrating into the Fe subsurface. The present results indicate that it is a way to control adsorption and diffusion of hydrogen on the Fe surface by surface strain.
- hydrogen embrittlement,
- adsorption,
- first principles,
- surface strain
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