Using first‐principles electronic structure calculations, we are investigating selective catalytic reactions with applications within selective catalytic reduction (SCR) of NOx. This is projects that is sponsored by the Energy Agency (SCR) and EU (SCR). There are three persons working within the projects Yingxin Feng (postdoc), Joachim Bjerregaard (PhD student), and Shivangi Singh (PhD student). The project will mainly use VASP for the calculations. Some calculations may use Dmol.