A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110)
We investigate the possible adsorption sites for Li on perfect and defective TiO2(110) using DFT+U calculations. Two systems with an oxygen di-vacancy are generated and we test the diffusion and the effects of increasing the number of Li in the most stable configurations. The oxygen vacancy in the f...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-03-01
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| Series: | Applied Surface Science Advances |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666523925000133 |
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