Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement
Natural wulfenite is lead molybdate (PbMoO4), which has extensive and vital economical values based on its rarity and molybdenum extraction. Through the density functional theory calculation, the electronic structure and bond population were first investigated, and the predominantly exposed surfaces...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-03-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379719327834 |
| _version_ | 1818325536893566976 |
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| author | Baoxu Song Dongping Tao Peilun Li Xiaodong Wang Jincheng Ran |
| author_facet | Baoxu Song Dongping Tao Peilun Li Xiaodong Wang Jincheng Ran |
| author_sort | Baoxu Song |
| collection | DOAJ |
| description | Natural wulfenite is lead molybdate (PbMoO4), which has extensive and vital economical values based on its rarity and molybdenum extraction. Through the density functional theory calculation, the electronic structure and bond population were first investigated, and the predominantly exposed surfaces were predicted. Based on the calculations, the {1 1 2} and {0 0 1} surfaces are expected to be the most common cleavage surfaces due to their lower surface energies, smaller broken bond densities, and larger interlayer spacings than other surfaces; and the results are consistent with the X-ray diffraction (XRD) observations. Moreover, the {1 1 2} and {0 0 1} cleavage surfaces were intuitively observed by atomic force microscopy (AFM), and {1 1 2} cleavage surfaces are rather smooth and flat, while the {0 0 1} cleavage surface have separated terrace, indicating that the cleavages occur more easily along {1 1 2} surfaces than along {0 0 1} surfaces. The above conclusions in this paper have important theoretical significance and guidance on in-deep understanding of the wulfenite leaching and flotation mechanisms. |
| first_indexed | 2024-12-13T11:46:03Z |
| format | Article |
| id | doaj.art-fbce6b75564a45a78dea972660a978f1 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-13T11:46:03Z |
| publishDate | 2020-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-fbce6b75564a45a78dea972660a978f12022-12-21T23:47:30ZengElsevierResults in Physics2211-37972020-03-0116102849Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurementBaoxu Song0Dongping Tao1Peilun Li2Xiaodong Wang3Jincheng Ran4School of Mining Engineering, University of Science and Technology Liaoning, Anshan, Liaoning 114051, ChinaSchool of Mining Engineering, University of Science and Technology Liaoning, Anshan, Liaoning 114051, ChinaFaculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, China; Guangdong Institute of Resources Comprehensive Utilization, Guangzhou, Guangdong 510651, China; Corresponding author at: Faculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, China.School of Mining Engineering, University of Science and Technology Liaoning, Anshan, Liaoning 114051, ChinaFaculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, ChinaNatural wulfenite is lead molybdate (PbMoO4), which has extensive and vital economical values based on its rarity and molybdenum extraction. Through the density functional theory calculation, the electronic structure and bond population were first investigated, and the predominantly exposed surfaces were predicted. Based on the calculations, the {1 1 2} and {0 0 1} surfaces are expected to be the most common cleavage surfaces due to their lower surface energies, smaller broken bond densities, and larger interlayer spacings than other surfaces; and the results are consistent with the X-ray diffraction (XRD) observations. Moreover, the {1 1 2} and {0 0 1} cleavage surfaces were intuitively observed by atomic force microscopy (AFM), and {1 1 2} cleavage surfaces are rather smooth and flat, while the {0 0 1} cleavage surface have separated terrace, indicating that the cleavages occur more easily along {1 1 2} surfaces than along {0 0 1} surfaces. The above conclusions in this paper have important theoretical significance and guidance on in-deep understanding of the wulfenite leaching and flotation mechanisms.http://www.sciencedirect.com/science/article/pii/S2211379719327834WulfeniteSurface broken bondsCleavageMolybdenum oxides |
| spellingShingle | Baoxu Song Dongping Tao Peilun Li Xiaodong Wang Jincheng Ran Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement Results in Physics Wulfenite Surface broken bonds Cleavage Molybdenum oxides |
| title | Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement |
| title_full | Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement |
| title_fullStr | Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement |
| title_full_unstemmed | Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement |
| title_short | Cleavage nature and surface appearances of wulfenite by first-principles calculations and experimental measurement |
| title_sort | cleavage nature and surface appearances of wulfenite by first principles calculations and experimental measurement |
| topic | Wulfenite Surface broken bonds Cleavage Molybdenum oxides |
| url | http://www.sciencedirect.com/science/article/pii/S2211379719327834 |
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