A dft investigation on the mechanism for the formation of zn(nco)(2)(nh3)(2)
文献类型：期刊论文
| 作者 | Yin, Yanlong1,2; Zhang, Li1,2; Gao, Yangyan3; Song, Quanbin4; Zhao, Ning1,5; Xiao, Fukui1,5 |
| 刊名 | Journal of co2 utilization
 |
| 出版日期 | 2016-09-01 |
| 卷号 | 15页码:136-145 |
| 关键词 | Dft Mechanism Zn(nco)(2)(nh3)(2) |
| ISSN号 | 2212-9820 |
| DOI | 10.1016/j.jcou.2016.04.010 |
| 通讯作者 | Zhao, ning(zhaoning@sxicc.ac.cn) ; Xiao, fukui(xiaofk@sxicc.ac.cn) |
| 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. (c) 2016 elsevier ltd. all rights reserved. |
| WOS关键词 | DIMETHYL CARBONATE SYNTHESIS ; POLYATOMIC-MOLECULES ; TRANSITION-STATES ; METHYL CARBAMATE ; METHANOL ; UREA ; CATALYSTS ; DIOXIDE ; ACCURATE ; ALCOHOLS |
| WOS研究方向 | Chemistry ; Engineering |
| WOS类目 | Chemistry, Multidisciplinary ; Engineering, Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000381929900019 |
| 出版者 | ELSEVIER SCI LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374425 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zhao, Ning; Xiao, Fukui |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Shanxi Univ, Engn Coll, Taiyuan 030013, Peoples R China 4.Changsha Univ Sci Technol, Sch Energy & Power Engn, Changsha 410114, Hunan, Peoples R China 5.Natl Engn Res Ctr Coal Based Synth, Taiyuan 030001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Yanlong,Zhang, Li,Gao, Yangyan,et al. A dft investigation on the mechanism for the formation of zn(nco)(2)(nh3)(2)[J]. Journal of co2 utilization,2016,15:136-145. |
| APA | Yin, Yanlong,Zhang, Li,Gao, Yangyan,Song, Quanbin,Zhao, Ning,&Xiao, Fukui.(2016).A dft investigation on the mechanism for the formation of zn(nco)(2)(nh3)(2).Journal of co2 utilization,15,136-145. |
| MLA | Yin, Yanlong,et al."A dft investigation on the mechanism for the formation of zn(nco)(2)(nh3)(2)".Journal of co2 utilization 15(2016):136-145. |
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来源：中国科学院大学
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