Binding mechanism of arsenate on rutile (110) and (001) planes studied using grazing-incidence EXAFS measurement and DFT calculation
文献类型：期刊论文
| 作者 | Zhang, Meiyi; He, Guangzhi; Pan, Gang |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：生态环境研究中心
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