Applications of atomistic calculations to chemical gas sensing

Today, atomistic simulations can be applied to models (containing thousands of atoms) which are very close to real nanotechnology experiments. By combining both theory and experiment it is possible to reach unprecedented insight in applied fields such as chemical sensing. We present two practical cases in which deep insight in the materials properties, sensing mechanisms and optimum operation conditions was achieved thanks to complementing experimental techniques with first-principles simulations. First, we will show how simulations can clarify the sensing mechanisms in the detection of NO₂ and NO with SnO₂. Second, we will present how changes in the surface of metal oxides due to varying real operation conditions can be determined by combining simulations with luminescence techniques.