A Computational Validation of Water Molecules Adsorption on an NaCl Surface
It was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The r...
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MDPI AG
2021-05-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/6/610 |
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| author | Xiao-Yan Liu Jing-Wen Cao Xiao-Ling Qin Xu-Liang Zhu Xu-Hao Yu Xue-Chun Wang Xiao-Qing Yuan Yu-He Liu Yong Wang Peng Zhang |
| author_facet | Xiao-Yan Liu Jing-Wen Cao Xiao-Ling Qin Xu-Liang Zhu Xu-Hao Yu Xue-Chun Wang Xiao-Qing Yuan Yu-He Liu Yong Wang Peng Zhang |
| author_sort | Xiao-Yan Liu |
| collection | DOAJ |
| description | It was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. In fact, the experimental observation was influenced by the Au(111) substrate, which showed an upright form. A recent report on observations of two-dimensional ice structure on Au(111) substrate verified our simulations. However, the water tetramer formed a stable quadrate structure on the surface, which was consistent with observation. The intermolecular hydrogen bonds present more strength than surface adsorption. The simulations presented a clearer picture than experimental observations. |
| first_indexed | 2024-03-10T10:57:01Z |
| format | Article |
| id | doaj.art-e27382739f8e44c5870b57045c2efda1 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T10:57:01Z |
| publishDate | 2021-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-e27382739f8e44c5870b57045c2efda12023-11-21T21:49:41ZengMDPI AGCrystals2073-43522021-05-0111661010.3390/cryst11060610A Computational Validation of Water Molecules Adsorption on an NaCl SurfaceXiao-Yan Liu0Jing-Wen Cao1Xiao-Ling Qin2Xu-Liang Zhu3Xu-Hao Yu4Xue-Chun Wang5Xiao-Qing Yuan6Yu-He Liu7Yong Wang8Peng Zhang9School of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaIt was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. In fact, the experimental observation was influenced by the Au(111) substrate, which showed an upright form. A recent report on observations of two-dimensional ice structure on Au(111) substrate verified our simulations. However, the water tetramer formed a stable quadrate structure on the surface, which was consistent with observation. The intermolecular hydrogen bonds present more strength than surface adsorption. The simulations presented a clearer picture than experimental observations.https://www.mdpi.com/2073-4352/11/6/610first-principlesdensity functional theorywaterinterfaceNaCl |
| spellingShingle | Xiao-Yan Liu Jing-Wen Cao Xiao-Ling Qin Xu-Liang Zhu Xu-Hao Yu Xue-Chun Wang Xiao-Qing Yuan Yu-He Liu Yong Wang Peng Zhang A Computational Validation of Water Molecules Adsorption on an NaCl Surface Crystals first-principles density functional theory water interface NaCl |
| title | A Computational Validation of Water Molecules Adsorption on an NaCl Surface |
| title_full | A Computational Validation of Water Molecules Adsorption on an NaCl Surface |
| title_fullStr | A Computational Validation of Water Molecules Adsorption on an NaCl Surface |
| title_full_unstemmed | A Computational Validation of Water Molecules Adsorption on an NaCl Surface |
| title_short | A Computational Validation of Water Molecules Adsorption on an NaCl Surface |
| title_sort | computational validation of water molecules adsorption on an nacl surface |
| topic | first-principles density functional theory water interface NaCl |
| url | https://www.mdpi.com/2073-4352/11/6/610 |
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