A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used i
Physical Chemistry Chemical Physics Volume: 16 Issue: 27 Pages: 13654-13661 Published: 2014 The oxygen reduction catalytic activity of carbon-supported FeN4 moieties bridging micropores between two graphene sheets was investigated by density functional theory (DFT). Based on the FeN2+2/C structure proposed earlier by our group, two types of FeN2+2/C structures were considered: one mostly planar and one in which the Fe ion is significantly displaced out of the graphitic plane.