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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.

Dehydrogenation Energy of Ethyl Alcohol (Ethanol) on a Cu (111) Surface

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