Structural and electronic properties of bastnaesite and implications for surface reactions in flotation
来源期刊:Journal of Rare Earths2020年第3期
论文作者:Shiming Cao Yijun Cao Zilong Ma Yinfei Liao Xiaolin Zhang
文章页码:332 - 338
摘 要:The structural and electronic properties of bastnaesite were studied by using the first-principles method based on the density functional theory(DFT).The geometry structure of bastnaesite was first optimized,and then the Mulliken populations,electron density and density of states were calculated and further analyzed in detail.The calculation results reveal that it mainly ruptures along the ionic Ce-O and Ce-F bonds during the cleavage of bastnaesite,leaving≡Ce+,≡F-and≡CO3-dangling bonds exposed on the cleavage surface of bastnaesite.Combined with contact angle measurement,surface complexation theory and XPS analysis,the implications of structural and electronic properties on bastnaesite flotation reactions were studied.The hydration of exposed strong ionic bond on cleavage surface results in hydrophilic surface.According to surface complexation theory,the formed surface groups are≡CeOH0,≡CO3 H0 and≡FH0 groups.The investigated metal ions and flotation reagents complex with surface≡CeOH0 groups,while≡CO3 H0 and≡FH0 groups are not involved in the complexation.The high activity of Ce atoms facilitates these surface reactions.
Shiming Cao1,2,Yijun Cao2,3,Zilong Ma2,Yinfei Liao2,Xiaolin Zhang4
1. School of Resources and Environmental Engineering,Shandong University of Technology2. National Engineering Research Center of Coal Preparation and Purification,China University of Mining and Technology3. Henan Province Industrial Technology Research Institute of Resources and Materials,Zhengzhou University4. State Key Laboratory of Complex Nonferrous Meal Resources Clean Utilization,Kunming University of Science and Technology
摘 要:The structural and electronic properties of bastnaesite were studied by using the first-principles method based on the density functional theory(DFT).The geometry structure of bastnaesite was first optimized,and then the Mulliken populations,electron density and density of states were calculated and further analyzed in detail.The calculation results reveal that it mainly ruptures along the ionic Ce-O and Ce-F bonds during the cleavage of bastnaesite,leaving≡Ce+,≡F-and≡CO3-dangling bonds exposed on the cleavage surface of bastnaesite.Combined with contact angle measurement,surface complexation theory and XPS analysis,the implications of structural and electronic properties on bastnaesite flotation reactions were studied.The hydration of exposed strong ionic bond on cleavage surface results in hydrophilic surface.According to surface complexation theory,the formed surface groups are≡CeOH0,≡CO3 H0 and≡FH0 groups.The investigated metal ions and flotation reagents complex with surface≡CeOH0 groups,while≡CO3 H0 and≡FH0 groups are not involved in the complexation.The high activity of Ce atoms facilitates these surface reactions.
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