Investigation of fluorine adsorption on nitrogen doped MgAl2O4 surface by first-principles
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- 作者：Xiaojun Lva ; Zhenming Xua ; Jie Lia ; 15216105346@163.com" class="auth_mail" title="E-mail the corresponding author ; Jiangan Chenb ; Qingsheng Liuc
- 关键词：Density functional theory ; N doping ; Fluorine adsorption
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：15 July 2016
- 年：2016
- 卷：376
- 期：Complete
- 页码：97-104
- 全文大小：3289 K
文摘
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MgAl2O4 surface is fluorine-loving, not hydrophilic.
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Fluorine preferentially adsorbs on the Mg-Al bridge site.
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Adsorption intensity follow this order: N doped MgAl2O4 > Al2O3 > MgAl2O4 > MgO.
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Excellent adsorption performance attributes to electron compensation of N atom.
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Nitrogen doped MgAl2O4 is a promising candidate for fluorine removal.