Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation
The utilization of Ca ion as assistant depressant of CMC on talc has been widely reported. Thus, the study on the adsorption mechanism of Ca ion on talc surface is very crucial for understanding the performance of CMC on talc depression. In this paper, mechanism insights into hydrated Ca ion adsorpt...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-07-01
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| Series: | International Journal of Mining Science and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2095268622000519 |
| _version_ | 1817999636719206400 |
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| author | Yuanjia Luo Leming Ou Jianhua Chen Guofan Zhang Yuqin Xia Bohan Zhu Hanyu Zhou |
| author_facet | Yuanjia Luo Leming Ou Jianhua Chen Guofan Zhang Yuqin Xia Bohan Zhu Hanyu Zhou |
| author_sort | Yuanjia Luo |
| collection | DOAJ |
| description | The utilization of Ca ion as assistant depressant of CMC on talc has been widely reported. Thus, the study on the adsorption mechanism of Ca ion on talc surface is very crucial for understanding the performance of CMC on talc depression. In this paper, mechanism insights into hydrated Ca ion adsorption on talc (001) basal surface were creatively provided using DFT calculation. [Ca(H2O)6]2+ and [Ca(OH)(H2O)3]+ were determined as the effective hydrate components for Ca ion adsorption, and the top O site was the most favorable position for their adsorptions on talc surface. Furthermore, the adsorption mechanisms of [Ca(H2O)6]2+ and [Ca(OH)(H2O)3]+ on talc surface were found to be not the Ca—O chemical bond, but the hydrogen bonding formed by the H atom of the H2O ligand and the surface O atom. H2O acted like a bridge to connect them to the talc surface. Moreover, the hydrogen bonding was formed due to the hybridization of H 1s orbital with the O 2s, O 2p orbitals. Simultaneously, electrons transferred between the H atom and the surface O atom. This work provides theoretical insights into the Ca ion adsorption on talc surface, which can help deeply understand the talc flotation using CMC as depression. |
| first_indexed | 2024-04-14T03:11:15Z |
| format | Article |
| id | doaj.art-11fe51b3d52842f0aff9bbb50dd87d61 |
| institution | Directory Open Access Journal |
| issn | 2095-2686 |
| language | English |
| last_indexed | 2024-04-14T03:11:15Z |
| publishDate | 2022-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | International Journal of Mining Science and Technology |
| spelling | doaj.art-11fe51b3d52842f0aff9bbb50dd87d612022-12-22T02:15:35ZengElsevierInternational Journal of Mining Science and Technology2095-26862022-07-01324887896Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculationYuanjia Luo0Leming Ou1Jianhua Chen2Guofan Zhang3Yuqin Xia4Bohan Zhu5Hanyu Zhou6School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, ChinaSchool of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China; Corresponding author.School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaSchool of Minerals Processing and Bioengineering, Central South University, Changsha 410083, ChinaSchool of Minerals Processing and Bioengineering, Central South University, Changsha 410083, ChinaSchool of Minerals Processing and Bioengineering, Central South University, Changsha 410083, ChinaSchool of Minerals Processing and Bioengineering, Central South University, Changsha 410083, ChinaThe utilization of Ca ion as assistant depressant of CMC on talc has been widely reported. Thus, the study on the adsorption mechanism of Ca ion on talc surface is very crucial for understanding the performance of CMC on talc depression. In this paper, mechanism insights into hydrated Ca ion adsorption on talc (001) basal surface were creatively provided using DFT calculation. [Ca(H2O)6]2+ and [Ca(OH)(H2O)3]+ were determined as the effective hydrate components for Ca ion adsorption, and the top O site was the most favorable position for their adsorptions on talc surface. Furthermore, the adsorption mechanisms of [Ca(H2O)6]2+ and [Ca(OH)(H2O)3]+ on talc surface were found to be not the Ca—O chemical bond, but the hydrogen bonding formed by the H atom of the H2O ligand and the surface O atom. H2O acted like a bridge to connect them to the talc surface. Moreover, the hydrogen bonding was formed due to the hybridization of H 1s orbital with the O 2s, O 2p orbitals. Simultaneously, electrons transferred between the H atom and the surface O atom. This work provides theoretical insights into the Ca ion adsorption on talc surface, which can help deeply understand the talc flotation using CMC as depression.http://www.sciencedirect.com/science/article/pii/S2095268622000519Ca ionTalc surfaceAdsorptionDFTH2OBridge |
| spellingShingle | Yuanjia Luo Leming Ou Jianhua Chen Guofan Zhang Yuqin Xia Bohan Zhu Hanyu Zhou Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation International Journal of Mining Science and Technology Ca ion Talc surface Adsorption DFT H2O Bridge |
| title | Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation |
| title_full | Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation |
| title_fullStr | Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation |
| title_full_unstemmed | Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation |
| title_short | Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (001) basal surface from DFT calculation |
| title_sort | insights into the adsorption performance and mechanism of hydrated ca ion on talc 001 basal surface from dft calculation |
| topic | Ca ion Talc surface Adsorption DFT H2O Bridge |
| url | http://www.sciencedirect.com/science/article/pii/S2095268622000519 |
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