Atomic reconstruction and oxygen adsorption behavior of the pyrite (100) surface: a DFT study

S n and –[Fe–S] n – structures will form on the reconstructed surface of FeS 2 , and the binding energy of S n to the matrix is lower than that of –[Fe–S] n –. The cohesive energy of S n is higher than that of –[Fe–S] n –, so the –[Fe–S] n – structure is more easily oxidized than S n .