Iron sulfide is a common and harmful insoluble salt in unearthed cultural relics. Therefore, the feasibility of removing ferrous sulfide using 1,2-dimethyl-3-hydroxy-4-pyridone was studied under mild conditions. On the basis of this experimental study, the molecular structures of different hydroxypyridone derivatives were analyzed at B3LYP/6-31G* level by Gaussian 09 software. The results show that N-(α-aminobutyryl-3-hydroxy-4-pyridone, a mono-functional group hydroxypyridone, may be a more effective chelating agent than 1,2-dimethyl-3-hydroxy-4-pyridone.