Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境纳米材料实验室

	Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation
	Zhang, Meiyi; He, Guangzhi; Pan, Gang
刊名	CHEMOSPHERE
	2015-03
卷号	122 期号:0 页码:199-205
关键词	Surface complex Molecular orientation Adsorption stability GI-EXAFS Density functional theory
英文摘要	Characterization of contaminant molecules on different exposed crystal planes is required to conclusively describe its behavior on mineral surfaces. Here, the structural properties and relative stability of arsenate adsorbed on rutile TiO2 (1 1 0) and (0 0 1) surfaces were investigated using grazing-incidence extended Xray absorption fine structure (GI-EXAFS) spectra and periodic density functional theory (DFT) calculation. The combined results indicated that arsenate mainly formed inner-sphere bidentate binuclear (BB) and monodentate mononuclear (MM) complexes on both surfaces, but the orientational polar angles of arsenate on the (1 1 0) surface were commonly smaller than that on the (0 0 1) surface for the two adsorption modes. The DFT calculation showed that the (1 1 0) plane had a higher affinity toward arsenate than the (0 0 1) plane, suggesting that, for a given adsorption mode (i.e., MM or BB structure), a small polar angle was more favorable for arsenate stabilized on the rutile surfaces. (C) 2014 Elsevier Ltd. All rights reserved.
研究领域[WOS]	Environmental Sciences
WOS记录号	WOS:000348952300027
公开日期	2016-03-15
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/32702]
专题	生态环境研究中心_环境纳米材料实验室
推荐引用方式 GB/T 7714	Zhang, Meiyi,He, Guangzhi,Pan, Gang. Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation[J]. CHEMOSPHERE,2015,122(0):199-205.
APA	Zhang, Meiyi,He, Guangzhi,&Pan, Gang.(2015).Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation.CHEMOSPHERE,122(0),199-205.
MLA	Zhang, Meiyi,et al."Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation".CHEMOSPHERE 122.0(2015):199-205.