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Joint annual meeting of Swiss and Austrian Physical Societies 2017

21–25 Aug 2017
Europe/Zurich timezone

Organisation SPS

【183】 DFT Study of Water Adsorption on Ca-Doped (001)-MgO Surfaces

23 Aug 2017, 12:30
1h 30m
Poster Surfaces, Interfaces and Thin Films Poster Session

Speaker

Mr Thomas Ruh (Institute of Materials Chemistry, TU Wien)

Description

Combined hydration/dehydration processes of oxide/hydroxide systems - e.g. CaO/Ca(OH)2 - can be used for storage of industrial excess heat. Exothermal hydration of CaO is fast and complete at ambient temperature; however, dehydration requires high temperatures. A system operable at lower temperatures would be desirable.

A candidate is the system MgO/Mg(OH)2. However, hydration of the oxide is incomplete at room temperature. Studies of the adsorption behaviour of water on MgO-surfaces suggest kinetic reasons. A previous DFT study found that water does not dissociate at MgO-surfaces, whereas on CaO-surfaces hydroxyls are formed.

In the present work we investigate the effects of Ca-doping of the (001)-MgO-surface on the formation and stability of hydroxyls.

Author

Mr Thomas Ruh (Institute of Materials Chemistry, TU Wien)

Co-authors

Mr Christian Knoll (Institute of Applied Synthetic Chemistry, TU Wien; Institute of Chemical, Environmental & Biological Engineering, TU Wien Institut of ) Dr Danny Müller (Institute of Applied Synthetic Chemistry, TU Wien) Dr Peter Weinberger (Institute of Applied Snythetic Chemistry, TU Wien) Dr Peter Blaha (aInstitute of Materials Chemistry, TU Wien)

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