| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383902 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
⺠The oxidation of pyrite surface is different due to the presence of different impurities. ⺠The adsorption of O2 on the surface containing As impurity is the most energetically favored. ⺠O2 completely dissociates on perfect and As-bearing surfaces and exists as peroxide on Co or Ni-bearing surfaces. ⺠Spin-polarization occurred on the Fe and O atoms on perfect and As-bearing surface. ⺠The oxidation states of the As and Co are As5+ and Co3+ on pyrite surface after interaction of O2.
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Authors
Yu-Qiong Li, Jian-Hua Chen, Jin Guo,