Electron-hole pair effects in gas-surface reactions

Program Code: 

Terry Frankcombe (t.frankcombe@adfa.edu.au)

Description of Work: 

Gas-surface chemistry is vital to the functioning of technological society. Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities. Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

The creation of electron-hole pairs in catalytic particles is thought to have a strong influence on many reactions occurring on solid catalyst surfaces. The effect of such excitations can be modelled by applying a friction-like effect to molecules impinging on the surface, but no general implementation of this approach exists. This project aims to investigate and implement friction terms in state of the art modelling software to allow the effect of catalyst electronic excitation to be incorporated into gas-surface modelling and computational prediction of catalytic activity.

This project is part of a collaborative research program with international partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.