, Volume 25, Issue 8, pp 1553–1558 | Cite as

Selective adsorption of octadecylamine hydrochloride on the surface of KCl crystal: adsorption energy based on density functional theory

  • Enze Li
  • Peiyuan Ye
  • Wenting Cheng
  • Huaigang Cheng
  • Zhiping Du
  • Fangqin ChengEmail author


Flotation has become a significant technique for the KCl separation from NaCl-containing complex systems, but the true nature of adsorption selectivity of collector on the crystal surface of KCl is still unclear. In this study, using density functional theory calculations, we investigated the adsorption behaviors of a commonly used collector, octadecylamine hydrochloride (ODA), on the crystal surfaces of KCl and NaCl, respectively. The results demonstrate that the structure of built crystals for calculation is validity and the crystal surfaces containing two-layer atoms are most stable. All adsorption energies of ODA+ cation and H2O molecule on the crystal surfaces of KCl and NaCl are negative with the decreased absolute value according to the sequence of KCl-ODA+ >NaCl-H2O > KCl-H2O > NaCl-ODA+, suggesting that the interaction between ODA and KCl is stronger than that in the other considered systems. The differences of interaction energies demonstrate the adsorption selectivity of ODA on KCl, resulting in the selectively flotation. Therefore, we construct accurate models to simulate the actual crystal surface structures of KCl and NaCl, and we provide adsorption energies as complementary evidences to interpret the floatability of KCl from the NaCl mixture, which can help to design new collectors for the flotation of soluble salts.


Adsorption energy Density functional theory Flotation Collector Soluble salts 



This work was financially supported by the National Nature Science Foundation of China (Grant Nos. 21878180 and U1707603) and the Program for Sanjin Scholars of Shanxi Province.

Supplementary material

10450_2019_134_MOESM1_ESM.docx (67 kb)
Supplementary material 1 (DOCX 67 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Enze Li
    • 1
  • Peiyuan Ye
    • 1
  • Wenting Cheng
    • 1
  • Huaigang Cheng
    • 1
  • Zhiping Du
    • 1
  • Fangqin Cheng
    • 1
    Email author
  1. 1.Institute of Resources and Environmental Engineering, State Environmental Protection Key Laboratory of Efficient Utilization Technology of Coal Waste Resources, Shanxi Collaborative Innovation Center of High Value-Added Utilization of Coal-Related WastesShanxi UniversityTaiyuanChina

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