A DENSITY FUNCTIONAL THEORY STUDY ON THE PYROLYSIS MECHANISMS OF 2-PICOLINE

摘要

Heavy fuels such as coal and coal-derived liquids contain significant amount of chemically bound nitrogen. The combustion of these fuels, used as an energy source in many power plants, results in the formation of significant amounts of nitrogen oxides (NO_x). NO_x are environmental pollutants and lead to such hazards as acid rain and smog. Many methods have been proposed to reduce NO_x formation. But so far no completely satisfactory solution has been found. This is partly due to the fact that the complete combustion mechanism of heavy fuels is still not fully understood.