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Title : The 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
Author :

Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) AHYA AULIA OKTARINI (2) Mokhammad Fajar Pradipta, S.Si.,M.Eng. (3)
Date : 1 2022
Keyword : adsoprtion,alumina,dftb,molecular dynamics,dissocation water adsoprtion,alumina,dftb,molecular dynamics,dissocation water
Abstract : 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 the 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, a 2d DFTB/MM MD study has been carried out. In this study, we used the same approach previously applied to the (0001) α-alumina surface. During the 100 ps of simulation time, for (11-20) α-alumina surface, up to 1.93 OH groups per nm2 were formed. In comparison, (1-102) α-alumina surface showed higher reactivity with a formation rate of up to 5.0 OH groups per nm2. Whereas only 2.1 OH groups per nm2 were formed on (0001) ) α-alumina. The formation of OH groups in (11-20) and (1-102) α-alumina surface was occurred since the equilibration step and continued during the sampling step. Because these three surfaces have been studied using a similar approach, it is straightforward to conclude that (1-102) α-alumina surface has most reactive with the water.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 prasetyo-et-al-2022-fate-of-water-molecules-on-(11-20)-and-(1-102)-?-alumina-surfaces-2d-periodic-self-consistent.pdf
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2 BK Fate-1_merged_compressed.pdf
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3 Fate of Water Molecules on (11-20) and (1-102) ??Alumina Surfaces_ 2D Periodic Self-Consistent Charge-Density Functional Tight- Binding_Molecular Mechanics Molecular Dynamics Study.pdf
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