<br/>Nitrous oxide (N2O) is a unique greenhouse gas generated mostly by non-energy sources such as agriculture. Even if the world makes a full transition to 100% renewable energy, N2O accumulating in the atmosphere will continue to contribute to global warming. Fortunately, it was discovered in 1970s that N2O can be treated with photocatalysts like zinc oxide [1]. What is investigated in this research is the interaction of N2O with titanium oxide (TiO2) photocatalysts which are being increasingly utilized in building materials and road structures due to beneficial properties such as self cleaning and NOx reduction. The research is carried out with first principle calculations using the DFT method with B3LYP functional and Pople type basis sets. Atomic model of TiO2 is a nanoparticle carved from anatase type crystal. Calculations determine the positioning of N2O molecule with respect to the nanoparticle surface at various orientations. If N2O approaches the nanoparticle with nitrogen pointing towards the TiO2 surface, it is attracted to a Ti on the surface with an energy of 0.3 eV. If oxygen of N2O points towards the TiO2 surface, the binding energy is 0.4 eV, about the same as the previous case. When N2O is parallel the TiO2 surface with nitrogen pointing to one Ti and oxygen pointing to another Ti, the molecule is pulled apart to N2 and O, each part separately bonding to the surface. This result suggests that TiO2 has the potential to reduce N2O in air even when it is not excited by sunlight.

Nitrous oxide removal with titanium oxide

253rd National Meeting (2017)

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