Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane
Lithium ions play a crucial role in the energy storage industry. Finding suitable lithium-ion-conductive membranes is one of the important issues of energy storage studies. Hence, a perovskite-based membrane, Lithium Lanthanum Titanate (LLTO), was innovatively implemented in the presence and absence...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/12/11/1042 |
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| author | Mahsa Golmohammadi Meysam Habibi Sima Rezvantalab Yasin Mehdizadeh Chellehbari Reza Maleki Amir Razmjou |
| author_facet | Mahsa Golmohammadi Meysam Habibi Sima Rezvantalab Yasin Mehdizadeh Chellehbari Reza Maleki Amir Razmjou |
| author_sort | Mahsa Golmohammadi |
| collection | DOAJ |
| description | Lithium ions play a crucial role in the energy storage industry. Finding suitable lithium-ion-conductive membranes is one of the important issues of energy storage studies. Hence, a perovskite-based membrane, Lithium Lanthanum Titanate (LLTO), was innovatively implemented in the presence and absence of solvents to precisely understand the mechanism of lithium ion separation. The ion-selective membrane’s mechanism and the perovskite-based membrane’s efficiency were investigated using Molecular Dynamic (MD) simulation. The results specified that the change in the ambient condition, pH, and temperature led to a shift in LLTO pore sizes. Based on the results, pH plays an undeniable role in facilitating lithium ion transmission through the membrane. It is noticeable that the hydrogen bond interaction between the ions and membrane led to an expanding pore size, from (1.07 Å) to (1.18–1.20 Å), successfully enriching lithium from seawater. However, this value in the absence of the solvent would have been 1.1 Å at 50 °C. It was found that increasing the temperature slightly impacted lithium extraction. The charge analysis exhibited that the trapping energies applied by the membrane to the first three ions (Li<sup>+</sup>, K<sup>+</sup>, and Na<sup>+</sup>) were more than the ions’ hydration energies. Therefore, Li<sup>+</sup>, K<sup>+</sup>, and Na<sup>+</sup> were fully dehydrated, whereas Mg<sup>2+</sup> was partially dehydrated and could not pass through the membrane. Evaluating the membrane window diameter, and the combined effect of the three key parameters (barrier energy, hydration energy, and binding energy) illustrates that the required energy to transport Li ions through the membrane is higher than that for other monovalent cations. |
| first_indexed | 2024-03-09T18:51:40Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-09T18:51:40Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-31e56181c6b9463383095bb6ac2b33472023-11-24T05:48:10ZengMDPI AGMembranes2077-03752022-10-011211104210.3390/membranes12111042Mechanism Understanding of Li-ion Separation Using A Perovskite-Based MembraneMahsa Golmohammadi0Meysam Habibi1Sima Rezvantalab2Yasin Mehdizadeh Chellehbari3Reza Maleki4Amir Razmjou5Department of Polymer Engineering & Color Technology, Amirkabir University of Technology, Tehran 15916-34311, IranSchool of Chemical Engineering, College of Engineering, University of Tehran, Tehran 14176-14411, IranRenewable Energies Department, Faculty of Chemical Engineering, Urmia University of Technology, Urmia 57166-419, IranDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran 11155-9161, IranComputational Biology and Chemistry Group (CBCG), Universal Scientific Education and Research Network (USERN), Tehran 14197-33141, IranSchool of Engineering, Edith Cowan University, 270 Joondalup Drive, Joondalup, Perth 6027, WA, AustraliaLithium ions play a crucial role in the energy storage industry. Finding suitable lithium-ion-conductive membranes is one of the important issues of energy storage studies. Hence, a perovskite-based membrane, Lithium Lanthanum Titanate (LLTO), was innovatively implemented in the presence and absence of solvents to precisely understand the mechanism of lithium ion separation. The ion-selective membrane’s mechanism and the perovskite-based membrane’s efficiency were investigated using Molecular Dynamic (MD) simulation. The results specified that the change in the ambient condition, pH, and temperature led to a shift in LLTO pore sizes. Based on the results, pH plays an undeniable role in facilitating lithium ion transmission through the membrane. It is noticeable that the hydrogen bond interaction between the ions and membrane led to an expanding pore size, from (1.07 Å) to (1.18–1.20 Å), successfully enriching lithium from seawater. However, this value in the absence of the solvent would have been 1.1 Å at 50 °C. It was found that increasing the temperature slightly impacted lithium extraction. The charge analysis exhibited that the trapping energies applied by the membrane to the first three ions (Li<sup>+</sup>, K<sup>+</sup>, and Na<sup>+</sup>) were more than the ions’ hydration energies. Therefore, Li<sup>+</sup>, K<sup>+</sup>, and Na<sup>+</sup> were fully dehydrated, whereas Mg<sup>2+</sup> was partially dehydrated and could not pass through the membrane. Evaluating the membrane window diameter, and the combined effect of the three key parameters (barrier energy, hydration energy, and binding energy) illustrates that the required energy to transport Li ions through the membrane is higher than that for other monovalent cations.https://www.mdpi.com/2077-0375/12/11/1042energy storagelithium extractionmolecular dynamic simulationion transportperovskite |
| spellingShingle | Mahsa Golmohammadi Meysam Habibi Sima Rezvantalab Yasin Mehdizadeh Chellehbari Reza Maleki Amir Razmjou Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane Membranes energy storage lithium extraction molecular dynamic simulation ion transport perovskite |
| title | Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane |
| title_full | Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane |
| title_fullStr | Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane |
| title_full_unstemmed | Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane |
| title_short | Mechanism Understanding of Li-ion Separation Using A Perovskite-Based Membrane |
| title_sort | mechanism understanding of li ion separation using a perovskite based membrane |
| topic | energy storage lithium extraction molecular dynamic simulation ion transport perovskite |
| url | https://www.mdpi.com/2077-0375/12/11/1042 |
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