Computational research of Electrocatalytic methane oxidation on α-Fe₂O₃ study by density functional theory

We investigate the electrocatalytic methane oxidation to high-order alcohols on Iron oxide by density functional theory in this work. Electrocatalysts such as Ironoxide is expecpected to have pospective performance on hydrogen production and dealing with hazardous chemicals suchas CO₂, NOx and SOx. Especially, MOR(methane oxidation reaction) has gained attentions because of it's waste disposal ability. The Fischer-Tropsch reaction, Oxidation process of methane to high-order alchol or aldehydes,is very solution to harzardous chemiclas.

Iron oxide is promising catalysts of methane oxidation, and It is also known water splitting electro catalyst meterial. Because not enough research has been done on this, It is worthy to investigate its computational feature for future application.

In this research, we apply DFT+U(Density Functional Theory plus Hubbard U) and NEB(Nudeged Elastic Band) method to verify electrochemical mechanism of methane to higher order alchols on Fe catalysts, thorough iron oxide-zirconia as a medium. There are some different type of surface structure we investigate on, where we use implicit solvation models properly assimilate electrocatalytic environment. Through this series of studies, we propose a feasible mechanism and its feature affected by its reaction envirnoment.