A common problem that faces the oil and gas industry is the formation of iron sulfide scale in various stages of production. Recently an effective chemical formulation was proposed to remove all types of iron sulfide scales (including pyrite), consisting of a chelating agent diethylenetriaminepentaacetic acid (DTPA) at high pH using potassium carbonate (K₂CO₃). The aim of this molecular modeling study is to develop insight into the thermodynamics and kinetics of the chemical reactions during scale removal. A cluster approach was chosen to mimic the overall system. Standard density functional theory (B3LYP/6-31G∗) was used for all calculations. Low spin K₄Fe(II)₄(S₂H)₁₂ and K₃Fe(II)(S₂H)₅ clusters were derived from the crystal structure of pyrite and used as mimics for surface scale FeS₂. In addition, K₅DTPA was used as a starting material too. High spin K₃Fe(II)DTPA, and K₂S₂ were considered as products. A series of K_mFe(II)(S₂H)_n complexes (m = n-2, n = 5-0) with various carboxylate and glycinate ligands was used to establish the most plausible reaction pathway. Some ligand exchange reactions were investigated on even simpler Fe(II) complexes in various spin states. It was found that the dissolution of iron sulfide scale with DTPA under basic conditions is thermodynamically favored and not limited by ligand exchange kinetics as the activation barriers for these reactions are very low. Singlet-quintet spin crossover and aqueous solvation of the products almost equally contribute to the overall reaction energy. Furthermore, seven-coordination to Fe(II) was observed in both high spin K₃Fe(II)DTPA and K₂Fe(II)(EDTA)(H₂O) albeit in a slightly different manner.

Iron sulphide scale, which exists in different forms, is common in sour oil and gas production wells. Iron sulphide hard scales are difficult to remove with acids, requiring mechanical intervention or the replacement of the production tubing. An environmentally friendly formulation with a high pH is proposed for the removal of both soft and hard iron sulphide scale from oil and gas wells. The formulation consists of DTPA (di-ethylene tri-amine penta acetic acid) in addition to K₂CO₃ as a catalyst. High pressure high temperature solubility experiments were performed under both static and dynamic conditions in the temperature range of 70–150 °C and a constant pressure of 3447.38 kPa. Several combinations of the catalyst and DTPA chelating agent were used to optimize the catalyst/DTPA ratio to achieve maximum scale solubility. Field scale samples were collected and analyzed using XRD. The scale removal efficiency of the proposed formulation outperforms that of the current formulations used in the oil industry, with the added advantage of not releasing H₂S. The optimum DTPA concentration is 20 wt% and the optimum catalyst concentration is 9 wt%, which provides a solubility of 90 % of the field scale. In addition, the ecotox profile of the proposed formulation is better than that of the currently used formulations because toxic corrosion inhibitors are not used. The maximum reported corrosion rate for the new formulation is 0.036 kg/m², which is well below the acceptable limit (< 0.227 kg/m²).