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Cadmium (Cd) contamination in agricultural soils has caused extensive concern to researchers. Biochar with iron-compound modifications could give rise to the synergistic effect for Cd restriction. However, the related capture mechanism based on physicochemical properties is unclear. In this study, first principles calculations are proposed to explore the adsorption ability and potential mechanism of the ferric hydroxide modified graphene (Fe@G) for capturing CdCl₂. The simulation results show that the adsorption energy to CdCl₂ could enhance to −1.60 eV when Fe(OH)₃ is introduced on graphene. Subsequently, analyses of electronic properties demonstrated a significant electron transfer between Cd s-orbital and O p-orbital, thereby leading to strong adsorption energy. This theoretical study not only identifies a powerful adsorption material for Cd reduction in agricultural soils and reveals the capture mechanism of Fe@G for Cd but also provides a foundation and strategy for Cd reduction in agricultural soils.