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	Adsorption of urea onto a zno(10(1)over-bar0) surface
	Tang Wen-Dong1,2; Gao Yang-Yan1,2; Wei Wei1; Sun Yu-Han1,3
刊名	Acta physico-chimica sinica
	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
出版者	PEKING UNIV PRESS
WOS记录号	WOS:000277881600030
内容类型	期刊论文
URI标识	http://www.corc.org.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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