First-principles calculations based on density functional theory were utilized to evaluate whether an iron atom decorated B borospherene can be employed as a catalyst for converting methane (CH) to methanol (CHOH) in the presence of NO or O molecule. Geometry optimizations indicated that NO and O are both chemisorbed on the Fe atom of the catalyst, whereas CH is physisorbed. Using NO as the oxidant, the oxidation of CH begins with NO decomposition on the catalyst, which has an activation barrier of 0.50 eV. The CH molecule then combines with the activated O atom remained on the Fe to form the CHOH molecule. However, the oxidation of CH with O 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 CH oxidation.
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