Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study
This work explores the influence of adatoms such as boron (B), nitrogen (N), and silicon (Si) on the activity of graphyne toward phosgene adsorption by the density functional theory (DFT) calculations. The adsorbent systems include virgin and doped graphyne, in which each adatom (B, N, and Si) is su...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2017-01-01
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| coleção: | Results in Physics |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S2211379717307088 |
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