Density functional theory study on the effect of OH and Cl adsorption on the surface structure of α-Fe₂O₃

详细信息    查看全文

• 作者：Qin Pang^a ; Hossein DorMohammadi^b ; O. Burkan Isgor^b ; Lí ; ney Á ; rnadó ; ttir^a ; ^{liney.arnadottir@oregonstate.edu}
• 关键词：Hematite ; Iron oxide ; Density functional theory ; Adsorption ; Surface structure ; Surface ; Chloride adsorption ; Hydroxide adsorption
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：1100
• 期：Complete
• 页码：91-101
• 全文大小：2940 K
• 卷排序：1100

文摘

Both OH and Cl can affect the structure of the α-Fe2O3 surface upon adsorption. OH and Cl show a similar effect on the structure of the surface at 1/3 ML coverage. The structural effects on the surface depend on sites, adsorbates, and coverage. OH may play an important role in Cl-induced depassivation process.