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DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO(3) (011) Surface
Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO(3) (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO(3) (...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6540239/ https://www.ncbi.nlm.nih.gov/pubmed/31035353 http://dx.doi.org/10.3390/ma12091379 |