The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations
Air stability caused by the H<sub>2</sub>O/CO<sub>2</sub> reaction at the layered oxide NaTMO<sub>2</sub> surface is one of the main obstacles to commercializing sodium-ion batteries (SIBS). The H<sub>2</sub>O and CO<sub>2</sub> adsorption...
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2025-07-01
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| author | Hui Li Qing Xue Shengyi Li Xuechun Wang Yijie Hou Chang Sun Cun Wang Guozheng Sheng Peng Sheng Huitao Bai Li Xu Yumin Qian |
| author_facet | Hui Li Qing Xue Shengyi Li Xuechun Wang Yijie Hou Chang Sun Cun Wang Guozheng Sheng Peng Sheng Huitao Bai Li Xu Yumin Qian |
| author_sort | Hui Li |
| collection | DOAJ |
| description | Air stability caused by the H<sub>2</sub>O/CO<sub>2</sub> reaction at the layered oxide NaTMO<sub>2</sub> surface is one of the main obstacles to commercializing sodium-ion batteries (SIBS). The H<sub>2</sub>O and CO<sub>2</sub> adsorption properties on the (100) surface of sodium layered transition metal oxide NaTMO<sub>2</sub> (TM = Co, Ni, Mo, Nd) are calculated using the DFT method to study the surface air stability. This study showed that the material bulk phase (symmetry), surface site, element type, and surface termination are all (though not the only) important factors that affect the adsorption strength. Contrary to previous studies, the P phase is not always more air-stable than the O phase; our calculations showed that the NaNiO<sub>2</sub> O phase is more stable than the P phase. The calculated band center and occupation showed a direct relationship with the adsorption energy. The Na site adsorption for CO<sub>2</sub> and H<sub>2</sub>O showed the same V-shape trend. However, the TM adsorption for CO<sub>2</sub> and H<sub>2</sub>O showed a different trend. With an increased t<sub>2</sub>g band center, CO<sub>2</sub> adsorption strength increases. There is no clear trend for H<sub>2</sub>O adsorption. Our calculations showed that the electronic structure of the surface atomic of adsorption site plays a decisive role in CO<sub>2</sub> and H<sub>2</sub>O adsorption strength. This study demonstrated an effective method for obtaining a stability parameter regarding the electronic structure, which can be used to screen the air-stable layered oxide sodium cathode in the future. |
| format | Article |
| id | doaj-art-48625e17a90146da9c019d2cb199e563 |
| institution | Kabale University |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-48625e17a90146da9c019d2cb199e5632025-08-20T03:56:45ZengMDPI AGNanomaterials2079-49912025-07-011514106710.3390/nano15141067The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT CalculationsHui Li0Qing Xue1Shengyi Li2Xuechun Wang3Yijie Hou4Chang Sun5Cun Wang6Guozheng Sheng7Peng Sheng8Huitao Bai9Li Xu10Yumin Qian11Beijing Institute of Smart Energy, Beijing 102209, ChinaBeijing Institute of Smart Energy, Beijing 102209, ChinaBeijing Institute of Smart Energy, Beijing 102209, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaBeijing Institute of Smart Energy, Beijing 102209, ChinaBeijing Institute of Smart Energy, Beijing 102209, ChinaBeijing Institute of Smart Energy, Beijing 102209, ChinaKey Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement, Ministry of Education, School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaAir stability caused by the H<sub>2</sub>O/CO<sub>2</sub> reaction at the layered oxide NaTMO<sub>2</sub> surface is one of the main obstacles to commercializing sodium-ion batteries (SIBS). The H<sub>2</sub>O and CO<sub>2</sub> adsorption properties on the (100) surface of sodium layered transition metal oxide NaTMO<sub>2</sub> (TM = Co, Ni, Mo, Nd) are calculated using the DFT method to study the surface air stability. This study showed that the material bulk phase (symmetry), surface site, element type, and surface termination are all (though not the only) important factors that affect the adsorption strength. Contrary to previous studies, the P phase is not always more air-stable than the O phase; our calculations showed that the NaNiO<sub>2</sub> O phase is more stable than the P phase. The calculated band center and occupation showed a direct relationship with the adsorption energy. The Na site adsorption for CO<sub>2</sub> and H<sub>2</sub>O showed the same V-shape trend. However, the TM adsorption for CO<sub>2</sub> and H<sub>2</sub>O showed a different trend. With an increased t<sub>2</sub>g band center, CO<sub>2</sub> adsorption strength increases. There is no clear trend for H<sub>2</sub>O adsorption. Our calculations showed that the electronic structure of the surface atomic of adsorption site plays a decisive role in CO<sub>2</sub> and H<sub>2</sub>O adsorption strength. This study demonstrated an effective method for obtaining a stability parameter regarding the electronic structure, which can be used to screen the air-stable layered oxide sodium cathode in the future.https://www.mdpi.com/2079-4991/15/14/1067DFTsurface electron structureair stabilitysodium ion battery |
| spellingShingle | Hui Li Qing Xue Shengyi Li Xuechun Wang Yijie Hou Chang Sun Cun Wang Guozheng Sheng Peng Sheng Huitao Bai Li Xu Yumin Qian The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations Nanomaterials DFT surface electron structure air stability sodium ion battery |
| title | The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations |
| title_full | The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations |
| title_fullStr | The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations |
| title_full_unstemmed | The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations |
| title_short | The Air Stability of Sodium Layered Oxide NaTMO<sub>2</sub> (100) Surface Investigated via DFT Calculations |
| title_sort | air stability of sodium layered oxide natmo sub 2 sub 100 surface investigated via dft calculations |
| topic | DFT surface electron structure air stability sodium ion battery |
| url | https://www.mdpi.com/2079-4991/15/14/1067 |
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