Chapter 3: Kinetic Monte Carlo Simulations to Study Reactions over Nanoparticles

In this chapter, we discuss how first principles calculations together with kinetic Monte Carlo simulations can be used to study heterogeneous catalytic reactions over surfaces and nanoparticles. The different components needed to perform first principles based kinetics are outlined, including calculations of the potential energy surface, evaluation of the rate constants and the steps required to do kinetic Monte Carlo simulations. The challenges in the computational choices of the different components are discussed and examples are provided for reactions on surfaces and nanoparticles. Special focus is given to the possibility to perform kinetic simulations on metal nanoparticles using scaling relations.