A density functional theory study of Cr, Mn and Fe substitutions in Bi 2 Ti 2 O 7 (BTO) photocatalysts is presented. We performed a stability analysis from our total energy calculations and have determined formations of dopant inspired phases are detrimental to the overall photocatalytic performance of X-doped BTO. From our calculated formation energies and electronic structures it is shown that X substitution of Ti is least stable and should be associated with formation of secondary phases more so than X substitution of Bi. This result contradicts the many experimental studies which suggest transition metal dopants always substitute Ti in BTO, but on the other hand, explains the poor photocatalytic response beyond what has become known as the critical dopant concentration.
A density functional theory study of Fe substitutions in Bi2Ti2O7 photocatalyst (Fe-BTO) is presented. It models an experiment where H2 production of Fe-BTO peaked for samples loaded with 1% Fe concentration then decreased for samples with heavier loadings. The total energy calculations were used to determine defect formation energies and the chemical potential landscape that suggests the observed formation of Fe2O3 (in samples at 2% Fe concentration) was detrimental to H2 production. Doping configurations as a function of oxygen chemical potential are discussed, and the chemical potential ranges that avoid formation of the Fe2O3 phase in Fe-BTO are predicted.
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