We study fundamental processes in surface science and heterogeneous catalysis and explore different systems using electronic structure techniques and kinetic simulations. Our activities are based on our efforts during the past years to develop strategies for linking first principles calculations and models for reaction kinetics. This allows us to predict catalyst activity from first principles. In addition to the exploration of the potential energy surface for the reaction, we will perform theoretical spectroscopy to aid interpretation of different types of spectroscopic signatures. Using first principles calculations, we are investigating catalytic routes to produce methanol from CO2 and synthesis of ammonia from N2 and H2. We will do the reaction both using heterogeneous catalysis and electrocatalytically. The reactions are challenging from a selectivity point of view. We have two post-docs, namely Alvaro Posada Borbon and Yuqi Yang working in the project. A postdoc for a project on liquid organic hydrogen carriers is currently announced at Chalmers (REF 2024-0210).