E-resources
Peer reviewed
-
Mao, Wei; Chikada, Takumi; Shimura, Kenichiro; Suzuki, Akihiro; Yamaguchi, Kenji; Terai, Takayuki
Journal of nuclear materials, 11/2013, Volume: 443, Issue: 1-3Journal Article, Conference Proceeding
First-principles plane wave calculations based on spin-polarized density functional theory (DFT) and generalized gradient approximation (GGA) have been used to study the adsorption of H atoms on cubic Er2O3 (001) surface. We identify stable adsorption positions and find that H preferentially adsorbs on top of fourfold-hollow sites and transfers electrons to the surface, resulting in the formations of covalent bonds to the nearest neighboring four oxygen atoms. In the most energetically favorable adsorption sites, It was found that H bonds with O atoms at the cubic Er2O3 (001) surface with an adsorption energy of −295.68kJmol−1 at coverage 1/8ML, and the adsorption energy is inclined to decrease with the increase of H coverage (>1/4ML). In addition, our calculations indicate that the dissociative H atom configurations have adsorption energies that are at least 152.64kJmol−1 greater than the H2 molecule configurations on the surface. These results discussed in the context of erbium oxide slabs are employed to rationalize some processes regarding to the hydrogen isotope permeation behavior of tritium permeation barrier.
Author
![loading ... loading ...](themes/default/img/ajax-loading.gif)
Shelf entry
Permalink
- URL:
Impact factor
Access to the JCR database is permitted only to users from Slovenia. Your current IP address is not on the list of IP addresses with access permission, and authentication with the relevant AAI accout is required.
Year | Impact factor | Edition | Category | Classification | ||||
---|---|---|---|---|---|---|---|---|
JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Select the library membership card:
If the library membership card is not in the list,
add a new one.
DRS, in which the journal is indexed
Database name | Field | Year |
---|
Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
---|
Source: Personal bibliographies
and: SICRIS
The material is available in full text. If you wish to order the material anyway, click the Continue button.