Hydrogen dissociation on metal surfaces

Dissociative chemisorption is an important reaction step in many catalytic reactions. An example of such a reaction is the Haber-Bosch process, which is used commercially to produce ammonia, an important starting material in the production of fertilisers. In theoretical descriptions of such chemical processes often approximations need to be made in order to keep the computational cost feasible, such as fixing the surface atoms in place, rather than allowing them to vibrate. In this work, several example systems (hydrogen dissociation on different metal surfaces) are used in order to test to what extent such approximations work well.