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DC Field | Value | Language |
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dc.citation.endPage | 313 | - |
dc.citation.number | 3-4 | - |
dc.citation.startPage | 304 | - |
dc.citation.title | CATALYSIS TODAY | - |
dc.citation.volume | 151 | - |
dc.contributor.author | Mei, Donghai | - |
dc.contributor.author | Kwak, Jahun | - |
dc.contributor.author | Szanyi, Janos | - |
dc.contributor.author | Ge, Qingfeng | - |
dc.contributor.author | Peden, Charles H. F. | - |
dc.date.accessioned | 2023-12-22T07:07:58Z | - |
dc.date.available | 2023-12-22T07:07:58Z | - |
dc.date.created | 2015-07-21 | - |
dc.date.issued | 2010-06 | - |
dc.description.abstract | The capability of NOx storage on the supported BaO catalyst largely depends on the Ba loading. With different Ba loadings, the supported BaO component exposes various phases ranging from well-dispersed nanoclusters to large crystalline particles on the oxide support materials. In order to better understand size and morphological effects on NO storage over gamma-Al2O3-supported BaO materials, the adsorption structures and energetics of single NO2 molecule, as well as NOx + NOy (NO2 + NO2, NO + NO3 and NO2 + NO3) pairs on the BaO/gamma-Al2O3(1 0 0), (BaO)(2)/gamma-Al2O3(1 00), and (BaO)(S)/gamma-Al2O3(1 0 0) surfaces were investigated using first-principles density functional theory calculations. A single NO2 molecule prefers to adsorb at basic O-Ba site forming anionic nitrate species. Upon adsorption, a charge redistribution in the supported (BaO)(n) clusters occurs. Synergistic effects due to the interaction of NO2 with both the (BaO)(n) clusters and the gamma-Al2O3(1 0 0) support enhance the stability of adsorbed NO2. The interaction between NO2 and the (BaO)(n)/gamma-Al2O3(1 0 0) catalysts was found to be markedly affected by the sizes and morphologies of the supported (BaO),, clusters. The adsorption energy of NO2 increases from -0.98 eV on the BaO/gamma-Al2O3(1 0 0) surface to -3.01 eV on (BaO)(5)/-Al2O3(1 00). NO2 adsorption on (BaO)(2) clusters in a parallel configuration on the gamma-Al2O3(1 0 0) surface is more stable than on dimers oriented in a perpendicular fashion. Similar to the bulk BaO(1 0 0) surface, a supported (BaO)(n) cluster-mediated electron transfer induces cooperative effects that dramatically increase the total adsorption energy of NOx + NOy pairs on the (BaO)(n)/gamma-Al2O3(1 0 0) surfaces. Following the widely accepted NO2 storage mechanism of BaO + 3NO(2)(g) -> Ba(NO3)(2) + NO(g), our thermodynamic analysis indicates that the largest energy gain for this overall process of NO uptake is obtained on the amorphous monolayer-like (BaO)(5)/gamma-Al2O3(1 0 0) surface. This suggests that gamma-Al2O3-supported BaO materials with similar to 6-12 wt% loadings may provide optimum structures for NOx storage. (C) 2010 Elsevier B.V. All rights reserved | - |
dc.identifier.bibliographicCitation | CATALYSIS TODAY, v.151, no.3-4, pp.304 - 313 | - |
dc.identifier.doi | 10.1016/j.cattod.2010.01.005 | - |
dc.identifier.issn | 0920-5861 | - |
dc.identifier.scopusid | 2-s2.0-78049445691 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/12314 | - |
dc.identifier.url | http://www.sciencedirect.com/science/article/pii/S0920586110000064 | - |
dc.identifier.wosid | 000279375300015 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title.alternative | Catalyst size and morphological effects on the interaction of NO2 with BaO/gamma-Al2O3 materials | - |
dc.title | Catalyst size and morphological effects on the interaction of NO2 with BaO/gamma-Al2O3 materials | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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