مهدی اسرافیلی دیزجی

First-principles calculations based on density functional theory were utilized to evaluate whether an iron atom decorated B40 borospherene can be employed as a catalyst for converting methane (CH4) to methanol (CH3OH) in the presence of N2O or O2 molecule. Geometry optimizations indicated that N2O and O2 are both chemisorbed on the Fe atom of the catalyst, whereas CH4 is physisorbed. Using N2O as the oxidant, the oxidation of CH4 begins with N2O decomposition on the catalyst, which has an activation barrier of 0.50 eV. The CH4 molecule then combines with the activated O atom remained on the Fe to form the CH3OH molecule. However, the oxidation of CH4 with O2 requires an activation barrier as high as 1.91 eV, implying that this process is unlikely to occur under normal conditions. These novel results are anticipated to help in the design and modeling of noble-metal free catalysts for CH4 oxidation