Adsorption of urea onto a zno(10(1)over-bar0) surface
文献类型：期刊论文
| 作者 | Tang Wen-Dong1,2; Gao Yang-Yan1,2; Wei Wei1; Sun Yu-Han1,3 |
| 刊名 | Acta physico-chimica sinica
 |
| 出版日期 | 2010-05-01 |
| 卷号 | 26期号:5页码:1373-1377 |
| 关键词 | Adsorption Urea Zno Dimethyl carbonate Vasp |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/pku.whxb20100503 |
| 通讯作者 | Wei wei(weiwei@sxicc.ac.cn) |
| 英文摘要 | First. principles calculations based on density functional theory (dft) were used to investigate the adsorption of urea onto a nonpolar zno(10 (1) over bar0) surface with the vasp (vienna ab. initio simulation package) code. the calculation results indicated that urea was favorably adsorbed onto the zno(10 (1) over bar0) surface molecularly, and that stable adsorption products were formed through the reaction between nitrogen atom or oxygen atom from urea and zinc atom on the surface. the adsorption energy was -1.48 and -1.41 ev, respectively. the adsorbed urea can dissociate to form an isocyanic radical, an ammonia molecule, and a surface hydroxyl, all of which adsorb onto the surface. the adsorption energy was -1.66 ev. |
| WOS关键词 | AUGMENTED-WAVE METHOD ; DIMETHYL CARBONATE ; ZNO SURFACES ; ZINC-OXIDE ; METHANOL ; CATALYST ; ALCOHOLYSIS ; GLYCOL |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000277881600030 |
| 出版者 | PEKING UNIV PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2409888 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wei Wei |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, Taiyuan 030001, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Low Carbon Energy Ctr, Shanghai Adv Res Inst, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang Wen-Dong,Gao Yang-Yan,Wei Wei,et al. Adsorption of urea onto a zno(10(1)over-bar0) surface[J]. Acta physico-chimica sinica,2010,26(5):1373-1377. |
| APA | Tang Wen-Dong,Gao Yang-Yan,Wei Wei,&Sun Yu-Han.(2010).Adsorption of urea onto a zno(10(1)over-bar0) surface.Acta physico-chimica sinica,26(5),1373-1377. |
| MLA | Tang Wen-Dong,et al."Adsorption of urea onto a zno(10(1)over-bar0) surface".Acta physico-chimica sinica 26.5(2010):1373-1377. |
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来源：中国科学院大学
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