The world’s economy depends on coal and oil as sources of energy and chemicals, triggering unwanted ecological, social, and economic effects. Nowadays, biomass is emerging as a sustainable source of fuels and chemicals. We produce large amounts of biomass to feed ourselves, but most parts of the crops are non-edible. This “waste” fraction can be used to produce fuels and chemicals through heterogeneous catalysts. In the struggle to find new materials for such transformations, ab-initio simulations can shed light at the atomic scale. We can unravel reaction mechanisms and spot new trends, predicting the activity of many potential catalysts and identify the most promising ones. In particular, I will address commodity chemicals and hydrogen production from alcohols. May our future economy be more stable, fair and clean.