Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation

Accurate atomically detailed models of amorphous materials have been elusive to-date due to limitations in both experimental data and computational methods. We present an approach for constructing atomistic models of amorphous silica surfaces encountered in many industrial applications (such as cata...

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Veröffentlicht in:	Langmuir 2014-05, Vol.30 (18), p.5133-5141
Hauptverfasser:	Ewing, Christopher S, Bhavsar, Saurabh, Veser, Götz, McCarthy, Joseph J, Johnson, J. Karl
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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