Accurate prediction of gas-surface catalysis through quantum mechanics

School: 
Supervisor: 
Associate Professor Terry Frankcombe
Scientia Project Summary: 
Gas-surface catalysis is vital to modern technological society, but is often poorly understood. This project will develop methodology to predict the outcomes of gas-surface reactions by detailed simulation. We will use recently developed methods for performing quantum dynamics calculations using Gaussian basis functions, along with new developments in potential energy interpolations. Uniquely, the effect of the temperature of the catalyst is included in the method. The project will enable the rational design of catalysts through accurate, temperature-dependent prediction of catalytic activity. Many variations to the project are possible depending on the interests of the student.