Nanocatalyst FeN_4/C Molecular Orbital Behaviour for Oxygen Reduction Reaction (ORR) in Cathode Direct Methano Fuel Cell (DMFC)

Approaching commercialization phase of Direct methanol fuel cell (DMFC) technology, developing high kinetic rate active area with inexpensive non-precious metal catalyst (NPMC) for ORR catalyst materials to replace currently used Pt-based catalysts is a compulsory and crucial requirement in order to reduce the catalyst and overall system cost. Thus, the objective of this study is to describe the molecule orbital behavior of NPMC FeN4 /C and discuss of recent works in the area of non-precious metal electrocatalys for ORR. Several important kinds of free energy study for carbon supported nonprecious metal electrocatalys for ORR by using density functional theory (DFT) in CASTEP module analysis. The properties of FeN_4 /C nanocatalyst were studied, and their energy properties, band structure and density of state were evaluated accordingly. Besides, electronic properties of the nanostructure of FeN_4 /C also calculated. The results indicated that optimized geometry shows the oxygen in 3.699 Ao from the catalyst opposite with the Fe atom. Moreover, HOMO occurs in the orbitals 173 and LUMO occur in orbitals 174 and the band gap -0.82 proved that FeN_4 /C nanostructure catalyst is conductive and suitable to use as catalyst in fuel cell.