Using first‐principles electronic structure calculations, we are investigating selective catalytic reactions with applications within selective catalytic reduction (SCR) of NOx and H2 barriers. This is projects that is sponsored by the Energy Agency (SCR), EU (SCR) Chalmers area of Advance Nano (H2 barriers). 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 molecular dynamics simulations are done with LAMMPS.