Conversion of a Greenhouse Gas into Fuels and Other Useful Chemicals: Activation of CO2

These movies show how CO2 molecules interact with the (100) surface of CaO, a mineral also called quicklime. You can see how the stable (and linear) molecule is changed into a bent configuration and why it is now eager to perform a chemical reaction. This is a general phenomenon of heterogeneous catalysis.

For more details see our recent “NOMAD Success Story”.

Seeing Helps Understanding: Electron-Hole Excitations in Semiconductors

Lithium fluoride


This movie deals with the visualization of electron-hole pairs which are created by excitation of a material by light. Thereby an electron is removed from the valence band and finds itself in the conduction band. The missing electron is called a hole, the electron-hole pair is called an exciton.

Experimentally one cannot “see” such exciton, but this movie shows, based on parameter-free calculations for a Lithium Fluoride crystal, where the electron is and how it is distributed over the lattice of Li and F atoms. The position of the hole is indicated by a blue cross. Though this material is not relevant for photovoltaics, the same situation occurs in any solar-cell by the incoming sunlight.

 Graphene / boron nitride heterostructure


This movie shows an exploration of excitons in a graphene/BN heterostructure using the HTC Vive NOMAD VR viewer.
The position of the hole is indicated by a green or red cross.

Pyridine @ zink oxide


This movie shows an exploration of excitons in a pyridine @ zinc oxide material using the HTC Vive NOMAD VR viewer.
The position of the hole is indicated by a green cross.