Interaction Study of Oxygen and Iron-Sulfur Clusters Based on the Density Functional Theory

Table 3

Heat of reaction for each phase of the reaction.

Process		Reaction path	Heat of reaction/kJ·mol^−1
Stage1	Path1	Fe4S4+O2⟶P1	−294.78
	Path2	Fe4S4+O2⟶P2	−222.82
Stage2	Path1	Fe4S2O2⟶P3	−287.98
	Path2	Fe4S2O2⟶P4	−278.83
Stage3		S2+2O2⟶2SO2	−470.94