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Adsorption of atmospheric gases on cementite [Formula: see text] surfaces
We study the adsorption of a series of small molecules on the nonstoichiometric {010} surface of cementite (θ-Fe(3)C) by means of first-principles calculations. We find that CO, N(2), H(2)O, and CH(4) prefer to adsorb over iron atoms in an atop configuration. O(2), CO(2), and the OH radical prefer a...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5449272/ https://ncbi.nlm.nih.gov/pubmed/28571338 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4984036 |
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