Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites
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| 008 | 210128e20150101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-014-2559-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2559-z | ||
| 245 | 0 | 0 | |a Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites |h [Elektronische Daten] |c [Wei Geng, Haitao Zhang, Xuefei Zhao, Wenyan Zan, Xionghou Gao, Xiaojun Yao] |
| 520 | 3 | |a In this work, the adsorption behavior of nitrogen containing compounds including NH3, pyridine, quinoline, and carbazole on Na(I)Y and rare earth exchanged La(III)Y, Pr(III)Y, Nd(III)Y zeolites was investigated by density functional theory (DFT) calculations. The calculation results demonstrate that rare earth exchanged zeolites have stronger adsorption ability for nitrogen containing compounds than Na(I)Y. Rare earth exchanged zeolites exhibit strongest interaction with quinoline while weakest with carbazole. Nd(III)Y zeolites are found to have strongest adsorption to all the studied nitrogen containing compounds. The analysis of the electronic total charge density and electron orbital overlaps show that nitrogen containing compounds interact with zeolites by π-electrons of the compounds and the exchanged metal atom. Mulliken charge population analysis also proves that adsorption energies are strongly dependent on the charge transfer between the nitrogen containing molecules and exchanged metal atom in the zeolites. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Charge transfer |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Denitrogasenation |2 nationallicence | |
| 690 | 7 | |a Rare earth |2 nationallicence | |
| 690 | 7 | |a Zeolites |2 nationallicence | |
| 700 | 1 | |a Geng |D Wei |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | |
| 700 | 1 | |a Zhang |D Haitao |u Petrochemical Research Institute, Lanzhou Petrochemical Research Center, PetroChina Company Limited, 730060, Lanzhou, China |4 aut | |
| 700 | 1 | |a Zhao |D Xuefei |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | |
| 700 | 1 | |a Zan |D Wenyan |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | |
| 700 | 1 | |a Gao |D Xionghou |u Petrochemical Research Institute, Lanzhou Petrochemical Research Center, PetroChina Company Limited, 730060, Lanzhou, China |4 aut | |
| 700 | 1 | |a Yao |D Xiaojun |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-9 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2559-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2559-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Geng |D Wei |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Haitao |u Petrochemical Research Institute, Lanzhou Petrochemical Research Center, PetroChina Company Limited, 730060, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Xuefei |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zan |D Wenyan |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Xionghou |u Petrochemical Research Institute, Lanzhou Petrochemical Research Center, PetroChina Company Limited, 730060, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yao |D Xiaojun |u Department of Chemistry, Lanzhou University, 730000, Lanzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-9 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | ||