Palygorskite is a 21 type chainlayered structure hydrated magnesium aluminosilicate mineral with important resource and material attributes. Althoughthe isomorphic substitution in the octahedron of palygorskite varies depending on its genesis and occurrence, the impact of this substitution on the properties of palygorskite remains unexplored. In this study, we focused on three representative palygorskites samples obtained from Anhui Mingguang, Jiangsu Xuyi, and Gansu Linze in China. The study investigated the content and octahedral occupation of Al, Mg, and Fe inthese palygorskites, and examined how these factors influenced the types and contents of water, surface potential, acid sites, as well as the adsorption capacity for Pb2+and Cd2+ ions in palygorskite.The results showed that Mingguang palygorskite exhibited a relatively high magne siumcontent, while Xuyi and Linze palygorskites were richer in aluminum and iron. The octahedral sitesinMingguang palygorskite weremainly occupied by Mg2+, showing threeoctahedron characteristics. Xuyi palygorskite exhibited a higher proportion of Al3+ in the octahedral sites,indicating more twooctahedron characteristics. Similarly, Linze palygorskite also displayed twooctahedron characteristics, with acation occupation pattern similar to that of Xuyi palygorskite. Due to alarge number of vacancies at the M1 site, Xuyi palygorskite exhibited a lower structural water content.Isomorphic substitution inpalygorskite had minimal impact on the Zeta potential. Xuyi and Linze palygorskites, with twooctahedron characteristics,demonstrated higher Al content in the octahedral sites, more acid sites, and better catalytic performance. In the heavy metal adsorption experiment, Mingguang palygorskite displayed the highestadsorption capacity for Cd2+, while Xuyi palygorskite exhibited the highest adsorption capacity for Pb2+. Linze palygorskite, however, demonstrated poor adsorption performance.The findings of this study provide guidance and references for the modification and application of palygorskite.