Oxidation of toxic gases via GeB36N36 and GeC72 nanocages as potential catalysts

The DFT method used to N2 oxidation on activated GeB36N36 surface via LH and ER mechanisms. Results show that N2 oxidation on GeB36N36 surface via the LH mechanism has lower energy barrier than ER mechanism. Results propose that O2 activated GeB36N36 can be a novel catalyst to N2 oxidation with high efficient and low price in normal temperature.106