“…Although a plethora of investigations have explored diverse software and techniques, an efficient and accurate XPS theoretical simulation approach, especially for iron-based materials, is yet to be established. Nevertheless, iron-based materials hold paramount importance in both foundational research and industrial applications due to their economic viability, abundance, and superior catalytic activity. , The misalignment arises, on the one hand, due to the magnetic strong electron–electron interactions within iron-based systems, meaning that their electronic structure predictions are heavily reliant on the exchange correlation functional . Thus, identifying a plausible calculation technique poses a substantial challenge.…”