The work presented here explores how air pollutants form and the prominent thermodynamic opportunities to reduce pollutants formation and emission during internal combustion process. The paper reviews the internal combustion engine operating cycles and discusses the relationship between the formation of pollutants and the engine’s energy management. Octane was used to model gasoline along with a petrol generator used to represent 4-stroke petrol engines. A set of thermodynamic equations were used to approximate the rate of heat transfer and the composition of exhaust gases at varying nitrogen-to-oxygen feed composition. Lowering the N2 content in the feed air significantly decreases the overall exhaust content of NOx and CO and improves the engine’s power output. The model emphasizes the ability of retrofitting traditional internal combustion engines with a molecular air filter as a promising strategy for reducing the exhausts’ emissions whilst improving the energy performance of the internal combustion process.