Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study
Numerous studies on the adsorption and dissociation of water molecules on α-alumina surfaces, both experimentally and theoretically, have been presented within decades. However, the dynamical properties of water at the solid-liquid interface are still a challenging problem. To explain the dynamics o...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2022
|
| Subjects: | |
| Online Access: | https://repository.ugm.ac.id/280295/1/Prasetyo_MIPA.pdf |
| _version_ | 1826050419166543872 |
|---|---|
| author | Prasetyo, Niko Oktarini, Ahya Aulia Pradipta, Mokhammad Fajar |
| author_facet | Prasetyo, Niko Oktarini, Ahya Aulia Pradipta, Mokhammad Fajar |
| author_sort | Prasetyo, Niko |
| collection | UGM |
| description | Numerous studies on the adsorption and dissociation of water molecules on α-alumina surfaces, both experimentally and theoretically, have been presented within decades. However, the dynamical properties of water at the solid-liquid interface are still a challenging problem. To explain the dynamics of the adsorption and dissociation of water molecules on α-alumina surfaces, mainly (11-20) and (1-102) faces, we carried out a two-dimensional periodic self-consistent charge density-functional tight-binding/molecular mechanics molecular dynamics study. In this study, we used the same approach previously applied to the (0001) α-alumina surface. The adsorption of single, dimer, and monolayer water molecules was employed to study the adsorption and dissociation of water molecules at (11-20) and (1-102) α-alumina surfaces. The single water system showed that no significant changes occurred on both surfaces, which indicates that no water dissociation was observed. Dimer water molecules on both surfaces were dissociated to form new OsHw groups following a 1-4 dissociation channel. Monolayer water molecules showed dissociation that occurred on both surfaces. Protonation analysis showed that both surfaces form stable OH groups without attempting to form water molecules. At the 100 ps simulation period, for the (11-20) α-alumina surfaces, up to 1.93 OH groups/nm2 were formed. The (1-102) α-alumina surface showed higher reactivity with a formation rate of up to 5.0 OH groups/nm2. By contrast, 2.1 OH groups/nm2 were formed on the (0001) α-alumina surface. The formation of OH groups on the (11-20) and (1-102) α-alumina surfaces occurred in the equilibration step and continued during the sampling step. In studying these three surfaces using a similar approach, the (1-102) α-alumina surface is the most reactive with water. |
| first_indexed | 2024-03-14T00:03:40Z |
| format | Article |
| id | oai:generic.eprints.org:280295 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:03:40Z |
| publishDate | 2022 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2802952023-11-09T05:50:50Z https://repository.ugm.ac.id/280295/ Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study Prasetyo, Niko Oktarini, Ahya Aulia Pradipta, Mokhammad Fajar Chemical Science Mathematics and Applied Sciences Numerous studies on the adsorption and dissociation of water molecules on α-alumina surfaces, both experimentally and theoretically, have been presented within decades. However, the dynamical properties of water at the solid-liquid interface are still a challenging problem. To explain the dynamics of the adsorption and dissociation of water molecules on α-alumina surfaces, mainly (11-20) and (1-102) faces, we carried out a two-dimensional periodic self-consistent charge density-functional tight-binding/molecular mechanics molecular dynamics study. In this study, we used the same approach previously applied to the (0001) α-alumina surface. The adsorption of single, dimer, and monolayer water molecules was employed to study the adsorption and dissociation of water molecules at (11-20) and (1-102) α-alumina surfaces. The single water system showed that no significant changes occurred on both surfaces, which indicates that no water dissociation was observed. Dimer water molecules on both surfaces were dissociated to form new OsHw groups following a 1-4 dissociation channel. Monolayer water molecules showed dissociation that occurred on both surfaces. Protonation analysis showed that both surfaces form stable OH groups without attempting to form water molecules. At the 100 ps simulation period, for the (11-20) α-alumina surfaces, up to 1.93 OH groups/nm2 were formed. The (1-102) α-alumina surface showed higher reactivity with a formation rate of up to 5.0 OH groups/nm2. By contrast, 2.1 OH groups/nm2 were formed on the (0001) α-alumina surface. The formation of OH groups on the (11-20) and (1-102) α-alumina surfaces occurred in the equilibration step and continued during the sampling step. In studying these three surfaces using a similar approach, the (1-102) α-alumina surface is the most reactive with water. American Chemical Society 2022-07-14 Article PeerReviewed application/pdf en https://repository.ugm.ac.id/280295/1/Prasetyo_MIPA.pdf Prasetyo, Niko and Oktarini, Ahya Aulia and Pradipta, Mokhammad Fajar (2022) Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study. Journal of Physical Chemistry C, 126 (27). pp. 11148-11157. ISSN 19327447 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c01415 https://doi.org/10.1021/acs.jpcc.2c01415 |
| spellingShingle | Chemical Science Mathematics and Applied Sciences Prasetyo, Niko Oktarini, Ahya Aulia Pradipta, Mokhammad Fajar Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title | Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title_full | Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title_fullStr | Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title_full_unstemmed | Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title_short | Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study |
| title_sort | fate of water molecules on 11 20 and 1 102 α alumina surfaces 2d periodic self consistent charge density functional tight binding molecular mechanics molecular dynamics study |
| topic | Chemical Science Mathematics and Applied Sciences |
| url | https://repository.ugm.ac.id/280295/1/Prasetyo_MIPA.pdf |
| work_keys_str_mv | AT prasetyoniko fateofwatermoleculeson1120and1102aaluminasurfaces2dperiodicselfconsistentchargedensityfunctionaltightbindingmolecularmechanicsmoleculardynamicsstudy AT oktariniahyaaulia fateofwatermoleculeson1120and1102aaluminasurfaces2dperiodicselfconsistentchargedensityfunctionaltightbindingmolecularmechanicsmoleculardynamicsstudy AT pradiptamokhammadfajar fateofwatermoleculeson1120and1102aaluminasurfaces2dperiodicselfconsistentchargedensityfunctionaltightbindingmolecularmechanicsmoleculardynamicsstudy |