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

• Main Authors: Prasetyo, Niko, Oktarini, Ahya Aulia, Pradipta, Mokhammad Fajar
• Format: Article PeerReviewed
• Language: English
• Published: American Chemical Society 2022
• Subjects: Chemical Science; Mathematics and Applied Sciences
• Online Access: https://repository.ugm.ac.id/280295/1/Prasetyo_MIPA.pdf; https://repository.ugm.ac.id/280295/; https://pubs.acs.org/doi/10.1021/acs.jpcc.2c01415; https://doi.org/10.1021/acs.jpcc.2c01415
• Institution: Universitas Gadjah Mada

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...