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The development of a sustainable energy system puts renewed focus on catalytic processes for energy conversion. Electricity production from solar and wind is becoming economically competitive but we need to be able to store energy from these intermittent sources. Storage in the form of chemical bonds as fuels is very attractive, but converting electrical into chemical energy efficiently will require completely new catalytic materials. Insight into the way the catalysts work at the molecular level may prove essential to speed up the discovery process. The lecture will outline a theory of heterogeneous catalysis that singles out the most important parameters determining catalytic activity and selectivity. I will use nitrogen reduction to ammonia as the main example and discuss the possibility to find sustainable alternatives to the well-known Haber-Bosch process.