Quantum mechanical calculation of nitrous oxide decomposition on transition metals

---

Tezin Türü: Yüksek Lisans

Tezin Yürütüldüğü Kurum: Orta Doğu Teknik Üniversitesi, Fen Bilimleri Enstitüsü, Fen Bilimleri Enstitüsü, Türkiye

Tezin Onay Tarihi: 2007

Öğrenci: MUZAFFER KAAN KARAÖZ

Danışman: IŞIK ÖNAL

Özet:

Nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 clusters representing (111) surface were studied quantum mechanically by using the method of ONIOM with high layer DFT region and low layer of molecular mechanics region utilizing universal force field (UFF). The basis set employed in the DFT calculations is the Los Alamos LANL2DZ effective core pseudo-potentials (ECP) for silver, gold, platinum, rhodium and iridium and 3-21G** for nitrogen, oxygen and hydrogen. Nitrous oxide was decomposed on the all metal surfaces investigated in this study by leaving oxygen atom adsorbed as supported by experimental findings. Activation energies of nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 representing (111) surface are calculated as 14.48 kcal/mol, 15.72 kcal/mol, 7.02 kcal/mol, 3.76 kcal/mol and 5.51 kcal/mol, respectively. Based on these results, decomposition of nitrous oxide occurs on Rh more easily than other metals.