Distribution of Fe and adsorption of NH<sub>3</sub> in mordenite:a computational study
The distribution of Fe and the adsorption of NH3in H-[Fe]MOR（mordenite）were investigated using dispersion corrected density functional theory（DFT-D2）.Based on the results,it can be found that the most favorable site for the distribution of Fe is T1O6,followed by T2O5,T4O2 and T3O1,and energy differe...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Publishing Center of North University of China
2014-01-01
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| Serie: | Journal of Measurement Science and Instrumentation |
| Soggetti: | |
| Accesso online: | http://jmsi.publish.founderss.cn/thesisDetails?columnId=47966420&Fpath=home&index=0 |
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