Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning
Understanding and broad screening Li interaction energetics with surfaces are key to the development of materials for a wide range of applications including Li-based electrochemical capacitors, Li sensors, Li separation membranes, and Li-ion batteries. In this work, we build a high-throughput screen...
| Main Authors: | , , , , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2022
|
| Online Access: | https://hdl.handle.net/1721.1/139776 |
| _version_ | 1826199956064567296 |
|---|---|
| author | Gong, Sheng Wang, Shuo Zhu, Taishan Chen, Xi Yang, Zhenze Buehler, Markus J Shao-Horn, Yang Grossman, Jeffrey C |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Gong, Sheng Wang, Shuo Zhu, Taishan Chen, Xi Yang, Zhenze Buehler, Markus J Shao-Horn, Yang Grossman, Jeffrey C |
| author_sort | Gong, Sheng |
| collection | MIT |
| description | Understanding and broad screening Li interaction energetics with surfaces are key to the development of materials for a wide range of applications including Li-based electrochemical capacitors, Li sensors, Li separation membranes, and Li-ion batteries. In this work, we build a high-throughput screening scheme to screen Li adsorption energetics on 2D metallic materials. First, density functional theory and graph convolution networks are utilized to calculate the minimum Li adsorption energies for some 2D metallic materials. The data is then used to find a dependence of the minimum Li adsorption energies on the sum of ionization potential, work function of the 2D metal, and coupling energy between Li+ and substrate, and the dependence is used to screen all 2D metallic materials. Physics-simplified learning by splitting the property into different contributions and learning or calculating each component is shown to have higher accuracy and transferability for machine learning of complex materials properties. |
| first_indexed | 2024-09-23T11:28:29Z |
| format | Article |
| id | mit-1721.1/139776 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:28:29Z |
| publishDate | 2022 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1397762023-04-14T15:53:50Z Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning Gong, Sheng Wang, Shuo Zhu, Taishan Chen, Xi Yang, Zhenze Buehler, Markus J Shao-Horn, Yang Grossman, Jeffrey C Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Massachusetts Institute of Technology. Department of Mechanical Engineering Understanding and broad screening Li interaction energetics with surfaces are key to the development of materials for a wide range of applications including Li-based electrochemical capacitors, Li sensors, Li separation membranes, and Li-ion batteries. In this work, we build a high-throughput screening scheme to screen Li adsorption energetics on 2D metallic materials. First, density functional theory and graph convolution networks are utilized to calculate the minimum Li adsorption energies for some 2D metallic materials. The data is then used to find a dependence of the minimum Li adsorption energies on the sum of ionization potential, work function of the 2D metal, and coupling energy between Li+ and substrate, and the dependence is used to screen all 2D metallic materials. Physics-simplified learning by splitting the property into different contributions and learning or calculating each component is shown to have higher accuracy and transferability for machine learning of complex materials properties. 2022-01-27T16:16:36Z 2022-01-27T16:16:36Z 2021 2022-01-27T16:13:55Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/139776 Gong, Sheng, Wang, Shuo, Zhu, Taishan, Chen, Xi, Yang, Zhenze et al. 2021. "Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning." JACS Au, 1 (11). en 10.1021/JACSAU.1C00260 JACS Au Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf American Chemical Society (ACS) ACS |
| spellingShingle | Gong, Sheng Wang, Shuo Zhu, Taishan Chen, Xi Yang, Zhenze Buehler, Markus J Shao-Horn, Yang Grossman, Jeffrey C Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title | Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title_full | Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title_fullStr | Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title_full_unstemmed | Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title_short | Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning |
| title_sort | screening and understanding li adsorption on two dimensional metallic materials by learning physics and physics simplified learning |
| url | https://hdl.handle.net/1721.1/139776 |
| work_keys_str_mv | AT gongsheng screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT wangshuo screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT zhutaishan screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT chenxi screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT yangzhenze screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT buehlermarkusj screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT shaohornyang screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning AT grossmanjeffreyc screeningandunderstandingliadsorptionontwodimensionalmetallicmaterialsbylearningphysicsandphysicssimplifiedlearning |