A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets
Based on first principles calculations, we study the interaction of metal atoms (Li, Na, and Mg) with Si(111) nanosheets of different thicknesses. We show that the chemistry of the interactions is sensitive to both the nanosheet thickness and the dopant–surface distance. Both Li and Na atoms adsorb...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/106115 http://hdl.handle.net/10220/16646 |
| _version_ | 1826117927929118720 |
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| author | Manzhos, Sergei Kulish, Vadym V. Tan, Teck L. Malyi, Oleksandr I. |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Manzhos, Sergei Kulish, Vadym V. Tan, Teck L. Malyi, Oleksandr I. |
| author_sort | Manzhos, Sergei |
| collection | NTU |
| description | Based on first principles calculations, we study the interaction of metal atoms (Li, Na, and Mg) with Si(111) nanosheets of different thicknesses. We show that the chemistry of the interactions is sensitive to both the nanosheet thickness and the dopant–surface distance. Both Li and Na atoms adsorb strongly on the nanosheet surface, accompanied by large charge transfers (∼0.9e) from the metal atoms to surrounding atoms. In contrast, Mg atoms have weak adsorption. Compared to bulk Si, we show that nanosheet Si is expected to improve the charge/discharge rate of Li/Na/Mg-ion batteries. Nevertheless, due to large insertion barriers (up to the prohibitive ∼2.1 and ∼3.1 eV for Mg and Na, respectively) and significant energy differences between surface and sub-surface sites (∼1.0 and ∼1.9 eV for Mg and Na, respectively), the theoretical capacities of Si for both Na-ion and Mg-ion batteries cannot be achieved at realistic charge/discharge rates. |
| first_indexed | 2024-10-01T04:35:23Z |
| format | Journal Article |
| id | ntu-10356/106115 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:35:23Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/1061152020-06-01T10:01:43Z A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets Manzhos, Sergei Kulish, Vadym V. Tan, Teck L. Malyi, Oleksandr I. School of Materials Science & Engineering Based on first principles calculations, we study the interaction of metal atoms (Li, Na, and Mg) with Si(111) nanosheets of different thicknesses. We show that the chemistry of the interactions is sensitive to both the nanosheet thickness and the dopant–surface distance. Both Li and Na atoms adsorb strongly on the nanosheet surface, accompanied by large charge transfers (∼0.9e) from the metal atoms to surrounding atoms. In contrast, Mg atoms have weak adsorption. Compared to bulk Si, we show that nanosheet Si is expected to improve the charge/discharge rate of Li/Na/Mg-ion batteries. Nevertheless, due to large insertion barriers (up to the prohibitive ∼2.1 and ∼3.1 eV for Mg and Na, respectively) and significant energy differences between surface and sub-surface sites (∼1.0 and ∼1.9 eV for Mg and Na, respectively), the theoretical capacities of Si for both Na-ion and Mg-ion batteries cannot be achieved at realistic charge/discharge rates. 2013-10-21T03:54:03Z 2019-12-06T22:04:49Z 2013-10-21T03:54:03Z 2019-12-06T22:04:49Z 2013 2013 Journal Article Malyi, O., Kulish, V. V., Tan, T. L.,& Manzhos, S. (2013). A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets. Nano Energy, 2(6), 1149-1157. 2211-2855 https://hdl.handle.net/10356/106115 http://hdl.handle.net/10220/16646 10.1016/j.nanoen.2013.04.007 en Nano energy |
| spellingShingle | Manzhos, Sergei Kulish, Vadym V. Tan, Teck L. Malyi, Oleksandr I. A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title | A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title_full | A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title_fullStr | A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title_full_unstemmed | A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title_short | A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets |
| title_sort | computational study of the insertion of li na and mg atoms into si 111 nanosheets |
| url | https://hdl.handle.net/10356/106115 http://hdl.handle.net/10220/16646 |
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