JultikaUniversity of Oulu repository

Abstract

This thesis is a literature review followed by a first principles computational density functional theory (DFT) study on hematite’s capabilities to activate and dissociate carbon dioxide with aiding dopants; manganese (Mn) and Cobalt (Co). The results found the surface to be able to activate CO2 by charge transfer and bending of the molecule upon adsorption. This type of activation was confirmed by literature to be a first step in reducing CO2 by catalytic means, making hematite a possible candidate for applications of this kind. Doping with Mn and Co led to the surface oxygen atoms of hematite becoming volatile and the addition of CO onto the doped surface led to new CO2 being formed in some cases. This suggests that these dopants might not be suitable for CO2 reduction purposes and might indicate a limiting factor for hematite’s uses in this field of study as an otherwise altered surface might possibly suffer from the same issue.