The aim of this study was to synthesize the functionalized biochars with beta-cyclodextrin (beta-CD), compare the two kinds of adsorption capability, and try to explore the possible mechanism for the adsorption Pb2+ by beta-CD functionalized rice straw and palm biochars in the aquatic environment. The performance of the functionalized biochars was matched against the activated and raw biochars. Rice straw biochar loaded with beta-CD performed etter than functionalized palm biochar with the adsorption capabilities of 130.60 mg/g and 90.30 mg/g at Pb2+ concentration of 3000 mg/L and 2000 mg/L, respectively. Maximum adsorption capability of functionalized rice straw and palm biochars from the Langmuir isotherms were all fitted out to be 131.24 mg/g and 118.08 mg/g for Pb2+. Kinetics and thermodynamics are combined to investigate the Pb2+ removal by the two functionalized biochars, e.g, Pb2+ is mainly removed by chemical process for functionalized palm biochar, whereas by both physical and chemical factors for functionalized rice straw biochar.