Computer predicts reactions between molecules and surfaces, with ‘chemical precision’

Good news for heterogeneous catalysis and the hydrogen economy: computers can now be used to make accurate predictions of the reactions of (hydrogen) molecules with surfaces. An international team of researchers, headed by Leiden theoretical chemist Geert-Jan Kroes, published on this subject this week in the journal Science.  

Hydrogen on copper

The team developed a new method of modelling what happens when hydrogen molecules separate on a copper surface. The way is now open for calculating the interaction between more complex molecules and surfaces.

Chemical processes on surfaces

Kroes: ‘It’s amazing how little we actually know about chemical processes on surfaces. Processes that take place openly and under our very noses.’ Even the interaction between hydrogen – with its two atoms, the simplest of all molecules – and metal surfaces is so complex that it has so far never been possible to describe what happens with quantitative precision.

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