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-Reference-Cited by-同舟云学术

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

Published:2022-06-29 Issue:27 Volume:126 Page:11148-11157
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Prasetyo Niko¹^ORCID,Oktarini Ahya Aulia²^ORCID,Pradipta Mokhammad Fajar¹

Affiliation:

1. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia

2. Environmental Engineering, Faculty of Civil Engineering and Environmental, Institut Teknologi Bandung, Gedung Teknik Lingkungan Jl. Ganesha No. 10, Bandung 40132, Indonesia

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.2c01415

Reference59 articles.

1. The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles

2. Spectroscopy and Ultrafast Vibrational Dynamics of Strongly Hydrogen Bonded OH Species at the α-Al2O3(112̅0)/H2O Interface

3. Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation study

4. Optically probing Al—O and O—H vibrations to characterize water adsorption and surface reconstruction on α-alumina: An experimental and theoretical study

5. A durable nanocatalyst of potassium-doped iron-carbide/alumina for significant production of linear alpha olefins via Fischer-Tropsch synthesis