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The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles
Abstract
Aluminas and their surface chemistry play a vital role in many areas of modern technology. The behavior of adsorbed water is particularly important and poorly understood. Simulations of hydrated α-alumina (0001) surfaces with ab initio molecular dynamics elucidate many aspects of this problem, especially the complex dynamics of water dissociation and related surface reactions. At low water coverage, free energy profiles established that molecularly adsorbed water is metastable and dissociates readily, even in the absence of defects, by a kinetically preferred pathway. Observations at higher water coverage revealed rapid dissociation and unanticipated collective effects, including water-catalyzed dissociation and proton transfer reactions between adsorbed water and hydroxide. The results provide a consistent interpretation of the measured coverage dependence of water heats of adsorption, hydroxyl vibrational spectra, and other experiments.
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Cited by
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Weiss, W., & Ranke, W. (2002) · Progress in Surface Science · doi:10.1016/s0079-6816(01)00056-9 · Cited by 593
Chiral selection on inorganic crystalline surfaces
Hazen, R. M., & Sholl, D. S. (2003) · Nature Materials · doi:10.1038/nmat879 · Cited by 488
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
Hafner, J., Wolverton, C., & Ceder, G. (2006) · MRS Bulletin · doi:10.1557/mrs2006.174 · Cited by 369
Yang, Z., Liu, X., & Tian, Y. (2019) · Journal of Colloid and Interface Science · doi:10.1016/j.jcis.2018.08.082 · Cited by 292
Molecular Dynamics Studies of Interfacial Water at the Alumina Surface
Argyris, D., Ho, T., Cole, D. R., & Striolo, A. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp109244c · Cited by 167
Metadata
- Authors
- Hass, K. C., Schneider, W. F., Curioni, A., & Andreoni, W.
- Venue
- Science
- Published
- 1998-10-09
- Volume
- 282
- Issue
- 5387
- Pages
- 265-268
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2087831582
- Cited by
- 578
- References
- 0
- FWCI
- 12.51
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hass, K. C., Schneider, W. F., Curioni, A., & Andreoni, W. (1998). The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles. Science. https://doi.org/10.1126/science.282.5387.265
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