| DOI: | 10.1016/j.jcou.2016.04.010
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| Scopus记录号: | 2-s2.0-84965018007
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| 论文题名: | A DFT investigation on the mechanism for the formation of Zn(NCO)2(NH3)2 |
| 作者: | Yin Y.; Zhang L.; Gao Y.; Song Q.; Zhao N.; Xiao F.
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| 刊名: | Journal of CO2 Utilization
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| ISSN: | 22129820
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| 出版年: | 2016
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| 卷: | 15 | | 起始页码: | 136
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| 结束页码: | 145
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| 语种: | 英语
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| 英文关键词: | DFT
; Mechanism
; Zn(NCO)2(NH3)2
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| Scopus关键词: | Density functional theory
; Dissociation
; Energy barriers
; Mechanisms
; Metabolism
; Molecules
; Urea
; Zinc oxide
; Dissociation process
; Formation process
; Methanolysis
; Two paths
; ZnO surface
; Zinc
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| 英文摘要: | The mechanism for the formation of Zn(NCO)2(NH3)2 in the process of urea methanolysis is investigated by using density functional theory(DFT). Two paths have been proposed and simulated to investigate the formation process. For path 1, two urea molecules are adsorbed on the ZnO surface. Then, two surface-adsorbed urea molecules dissociate from the surface accompanied by the breakage of Zn-O bonds, followed by the Zn(NCO)2(NH3)2 formation after NH3 combination to the Zn(NCO)2 complex. For path 2, two molecules of HNCO and NH3 are formed after a urea self-dissociation process. Then, the four molecules are adsorbed on the ZnO surface and form the product Zn(NCO)2(NH3)2 and H2O. Comparing the exothermic data and the highest energy barrier of the two paths, path 1 release more energy and its highest energy barrier is 3.7 kcal/mol lower than that in path 2. In conclusion, path 1 is a more favorable way for the formation of Zn(NCO)2(NH3)2 complex. © 2016 Elsevier Ltd. All rights reserved. |
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| 资源类型: | 期刊论文
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/52897
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| Appears in Collections: | 影响、适应和脆弱性
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| Recommended Citation: | |
Yin Y.,Zhang L.,Gao Y.,et al. A DFT investigation on the mechanism for the formation of Zn(NCO)2(NH3)2[J]. Journal of CO2 Utilization,2016-01-01,15
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