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First-Principles Studies of Hydrogen Adsorption at Pd-SiO(2) Interfaces
The interaction of hydrogen with Pd-SiO(2) interfaces has been investigated for the first time using first-principles calculations based on density functional theory. The hydrogen-induced polarization at the Pd-SiO(2) interfaces was evaluated using Pd-SiO(2) interface supercells. As a result, the po...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4507595/ https://www.ncbi.nlm.nih.gov/pubmed/26110410 http://dx.doi.org/10.3390/s150614757 |