Journal article
Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)
In
Journal of Chemical Physics
—
2018, Volume 149, Issue 3, pp. 034704
Abstract
Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface.
This effect is missing for diffusion on Mg-sites. Published by AIP Publishing.
| Language: | English |
|---|---|
| Publisher: | AIP Publishing LLC |
| Year: | 2018 |
| Pages: | 034704 |
| ISSN: | 10897690 and 00219606 |
| Types: | Journal article |
| DOI: | 10.1063/1.5029329 |
| ORCIDs: | Castelli, Ivano E. |
Keywords
