Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach

Deng, Jiushuai1; Lei, Yanhua2,3; Wen, Shuming1; Chen, Zhaoxu2

2015-07-10

10.1016/j.minpro.2015.04.026

INT J MINER PROCESS   影响因子和分区

0301-7516

1879-3525

The geometric and electronic structure properties of complexes of copper (Cu) and iron (Fe) ions with various valences and spin states with ethyl xanthate (EX) were calculated by the density functional theory (DFT/B3LYP). Analyses on the geometric parameters, interaction energies, natural bond orbital (NBO), and frontier molecular orbital reveal that there are two main structures in the metal-ethyl xanthate complexes, whose structure of metal atom with two sulfur atoms was more stable. Different spin status significantly influences the interaction of Fe ions with EX as well as the geometric structure of its complex. The most spin state for Fe2+ was spin-V, while it was spin-IV for Fe3+. The binding energy of Fe3+ and EX is larger than that of Fe2+ and EX. Similarly, the binding energy of Cu2+ and EX is larger than that of Cu+ and EX. The covalent interaction between EX ion and Cu+ is relatively weak, whereas the ionic bond interaction is relatively strong. The solution effect hasn't been taken into account, but important information related to multi-spin states has been gained. The theoretical calculations in the present work may help explain the flotation mechanism and flotability difference of iron-bearing and copper-bearing minerals. (C) 2015 Elsevier B.V. All rights reserved.

Flotation Copper sulfide Ethyl xanthate Theoretical calculation

SCI ; EI

英语

其他

Natural Science Foundation of Yunnan Province[2014Y084] ; Natural Science Foundation of Yunnan Province[Excellent Doctoral Dissertation] ; [41118011] ; [201421066] ; National Natural Science Foundation of China[51464029] ; National Natural Science Foundation of China[51404119]

Engineering ; Mineralogy ; Mining & Mineral Processing

Engineering, Chemical ; Mineralogy ; Mining & Mineral Processing

WOS:000356733100006

ELSEVIER SCIENCE BV

20152000845052

Binding energy ; Chemical bonds ; Complexation ; Copper deposits ; Density functional theory ; Electronic structure ; Flotation ; Geometry ; Ions ; Iron ; Molecular orbitals ; Spin dynamics ; Sulfur compounds

Heavy Metal Mines:504.3 ; Iron:545.1 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

Web of Science

1.Kunming Univ Sci & Technol, Fac Land Resource Engn, State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Peoples R China
2.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem MOE, Nanjing 210093, Jiangsu, Peoples R China
3.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Deng, Jiushuai,Lei, Yanhua,Wen, Shuming,et al. Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach[J]. INT J MINER PROCESS,2015,140:43-49.

Deng, Jiushuai,Lei, Yanhua,Wen, Shuming,&Chen, Zhaoxu.(2015).Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach.INT J MINER PROCESS,140,43-49.

Deng, Jiushuai,et al."Modeling interactions between ethyl xanthate and Cu/Fe ions using DFT/B3LYP approach".INT J MINER PROCESS 140(2015):43-49.