Structure and stability of arsenate adsorbed on alpha-Al2O3 single-crystal surfaces investigated 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 > 环境水质学国家重点实验室

	Structure and stability of arsenate adsorbed on alpha-Al2O3 single-crystal surfaces investigated using grazing-incidence EXAFS measurement and DFT calculation
	Zhang, Meiyi
刊名	CHEMICAL GEOLOGY
	2014
卷号	389 期号:1 页码:104-109
关键词	Surface complex Molecular orientation Structure-stability relationship GI-EXAFS Density functional theory
ISSN号	0009-2541
中文摘要	Direct characterization of contaminants on single-crystal planes is required because the specific adsorption characteristics on different exposed crystal planes constitute their actual behavior at water-mineral interfaces in aquifers. Here, the structure and stability of arsenate on alpha-Al2O3 (0001) and (11 (2) over bar0) surfaces were characterized by using a combination of grazing-incidence extended X-ray absorption fine structure (GI-EXAFS) spectra and periodic density functional theory (DFT) calculation. The combined results indicated that arsenate was mainly adsorbed as inner-sphere monodentate and bidentate complexes on both surfaces, but the orientational polar angles on the (0001) surface were commonly 10-20 degrees greater than that on the (11 (2) over bar0) surface. The DFT calculation showed that the large polar angle was more favorable for arsenate stabilized on the alumina surfaces. Based on the spectroscopic and computational data, the dominant bonding modes of arsenate on the two crystal planes of alpha-Al2O3 were identified as bidentate binuclear structures, and the (0001) surface displayed a stronger affinity toward arsenate. (C) 2014 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000345441900008
公开日期	2015-03-26
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/9605]
专题	生态环境研究中心_环境水质学国家重点实验室
推荐引用方式 GB/T 7714	Zhang, Meiyi. Structure and stability of arsenate adsorbed on alpha-Al2O3 single-crystal surfaces investigated using grazing-incidence EXAFS measurement and DFT calculation[J]. CHEMICAL GEOLOGY,2014,389(1):104-109.
APA	Zhang, Meiyi.(2014).Structure and stability of arsenate adsorbed on alpha-Al2O3 single-crystal surfaces investigated using grazing-incidence EXAFS measurement and DFT calculation.CHEMICAL GEOLOGY,389(1),104-109.
MLA	Zhang, Meiyi."Structure and stability of arsenate adsorbed on alpha-Al2O3 single-crystal surfaces investigated using grazing-incidence EXAFS measurement and DFT calculation".CHEMICAL GEOLOGY 389.1(2014):104-109.