Investigating Ge-decorated phthalocyanine as a single atom catalyst for N₂O reduction: A DFT study

In the current study we investigated the catalytic potential of Ge-decorated phthalocyanine (Ge@PhthC) by using spin polarized density functional theory (DFT) calculations for N₂O reduction and CO oxidation. It is found that for the surface, the dopant Ge single atom favor the divacancy site of PhthC. The determined Ge adsorption energy in the phthalocyanine N₄ cavity was -6.66 eV. While the adsorption energy for N₂O over the catalyst surface was calculated as -1.62 eV. The dissociation of N₂O and oxidation of CO is completed in two steps. (a) N₂O → N₂ + O∗, and (b) O∗ + CO → CO₂. Both of the toxic gases can be removed from environment in the presence of O_2. The small energy barrier (0.40eV) for N₂O reduction by CO shows that this redox process can occur at normal conditions. The investigated catalyst can be effectively used for the removal of these toxic gases.