收藏切换
Study on Surface Properties of Dolomite with CO32- Defects Based on Density Functional Theory
收藏切换
PDF
Song MAO1, 2, 3, Tiebin ZHANG1, 2, 3
Mining and Metallurgical Engineering | 2023, 43(2) : 66 - 68
Less
收藏切换
Mining and Metallurgical Engineering | 2023, 43(2): 66-68
MINERAL PROCESSING
Study on Surface Properties of Dolomite with CO32- Defects Based on Density Functional Theory
Full
Song MAO1, 2, 3, Tiebin ZHANG1, 2, 3
Affiliations
  • 1.Guizhou University, Guiyang 550025, Guizhou, China
  • 2.National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang 550025, Guizhou, China
  • 3.Guizhou Key Laboratory of Comprehensive Utilization of No-metallic Mineral Resources, Guiyang 550025, Guizhou, China
Published: 2023-04-01 doi: 10.3969/j.issn.0253-6099.2023.02.015
Outline
收藏切换

The adsorption of phosphate ions and oleate ions onto CO32- defects on dolomite (104) surface was studied by using density functional theory (DFT) calculation. The results showed that the CO32- defects that were generated due to dolomite dissolution led to the enhancement of the activity of metal atoms on the surface, which was beneficial to the interaction between anions and mineral surface. The adsorption energies of H2PO4- onto calcium atoms on the ideal dolomite surface and the defective dolomite surface were calculated to be -183.30 kJ/mol and -561.24 kJ/mol, respectively. Based on the calculation of density of states, it was found that after adsorption of H2PO4- onto the calcium atoms on the surface of defective dolomite, the adjacent magnesium atoms still had strong activity, and the adsorption energies of oleate ions onto the magnesium atoms on the surfaces of the ideal dolomite and defective dolomite were -52.29 kJ/mol and -489.43 kJ/mol, respectively. Phosphoric acid ions and oleic acid ions were adsorbed together on the surface of dolomite, resulting in the floating of dolomite.

phosphorite  /  dolomite  /  lattice defect  /  adsorption energy  /  density of states  /  density functional theory (DFT)
Song MAO, Tiebin ZHANG. Study on Surface Properties of Dolomite with CO32- Defects Based on Density Functional Theory[J]. Mining and Metallurgical Engineering, 2023 , 43 (2) : 66 -68 . DOI: 10.3969/j.issn.0253-6099.2023.02.015
Year 2023 volume 43 Issue 2
PDF
29
7
Cite this Article
BibTeX
Article Info
doi: 10.3969/j.issn.0253-6099.2023.02.015
  • Receive Date:2022-10-16
  • Online Date:2026-03-05
  • Published:2023-04-01
Article Data
Affiliations
History
  • Received:2022-10-16
Funding
Affiliations
    1.Guizhou University, Guiyang 550025, Guizhou, China
    2.National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang 550025, Guizhou, China
    3.Guizhou Key Laboratory of Comprehensive Utilization of No-metallic Mineral Resources, Guiyang 550025, Guizhou, China
References
Share
https://castjournals.cast.org.cn/joweb/kygczz/EN/10.3969/j.issn.0253-6099.2023.02.015
Share to
QR

Scan QR to access full text

Cite this article
BibTeX
Citations
表12种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
关闭全屏
  • BibTeX
  • EndNote
  • RefWorks
  • TxT