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《The Chinese Journal of Nonferrous Metals》 2009-08
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First principle study of effect of Fe impurity on electronic structure and activation of sphalerite surface

CHEN Jian-hua1,CHEN Ye2,ZENG Xiao-qin2,LI Yu-qiong2 1.College of Resources and Metallurgy,Guangxi University,Nanning 530004,China;2.College of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China  
The simulation of Fe doped sphalerite(110) surface and Cu adsorption on the sphalerite surface were performed by using plane wave-pseudopotential approach based on density-functional theory.The results show that the substitution energy for Fe substituted Zn atom are negative which indicate the Fe is easy to substitute Zn atom on sphalerite surface,and substitute reaction is insensitive to the site.The presence of Fe impurity shifts the energy band to deep part.Impurity level composed of tg and e2g of Fe 3d orbital and Tamm surface cased by the splitting of S 3p orbital occur in the band gap.Fe impurity changes the distribution of d state and sp state electrons.The calculation suggests that Fe doping sphalerite(110) surface is favorable for the exchange of Cu with Zn at the first layer,however,the Fe atom on the surface can not be replaced by Cu atom,which reduces the total Zn activation sites of sphalerite(110) surface,and the activation of copper on the sphalerite surface becomes poor.
【Fund】: 国家自然科学基金资助项目(50684001)
【CateGory Index】: TD952
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