Adsorption of H atoms on cubic ErO (001) surface; A DFT study

Mao, W.*; Chikada, Takumi*; Shimura, Kenichiro*; Suzuki, Akihiro*; Yamaguchi, Kenji; Terai, Takayuki*

Journal of Nuclear Materials, 443(1-3), p.555 - 561, 2013/11

https://doi.org/10.1016/j.jnucmat.2013.08.017

In this work, calculations based on density functional theory (DFT) and generalized gradient approximation were performed to investigate the structural and electronic properties of the cubic ErO (001) surface and H adsorption processes on this surface. Several stable adsorption sites were identified, and at the most energetically favorable adsorption sites it was found that H bonds with O atoms at the cubic ErO (001) surface with an adsorption energy of 295.68 kJ mol at coverage 1/8 ML, which was inclined to decrease with the increase of H coverage ( 1/4 ML). In addition, the calculations revealed that the dissociative H atom configurations have adsorption energies that are at least 152.64 kJ mol greater than the H molecule configurations on the surface. These results are discussed in regard of the hydrogen isotope permeation behavior in the tritium permeation barrier in a fusion reactor.