Dehydrogenation Energy of Ethyl Alcohol (Ethanol) on a Cu (111) Surface
This application note deals with positioning molecules on surfaces. As an example we will investigate the adsorption of ethyl alcohol (ethanol) on a Cu (111) surface. In doing so we will consider two possible configurations for the adsorbed molecule:
1. adsorbed ethanol
2. dehydrogenated ethanol, i.e. an ethoxygen.
Running structure relaxations using VASP produces a first estimate of the relative stability of these two systems.
The molecular builder (Molecular Builder) is part of the MEDEA standard suite of building tools.
This document is the second part of a tutorial providing an overview of the Molecular Builder’s basic functionality:
- Work with structure models in non-periodic and periodic representations
- Add molecules onto surfaces
- Translate/rotate molecules on surfaces
- Set up periodic slab models and compute adsorption energies
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