The adsorption data of hydrogen in graphene,single?walled carbon nanotubes,and multi?walled carbon nanotubes at 293.15 K and 101.30 kPa were measured experimentally.Through the comparison of the data calculated by different force fields under the same conditions, the optimal force fields of the three carbon materials for calculation were selected.On this basis,the hydrogen adsorption data of the three carbon materials at 0~1 000.00 kPa and 77.00~573.15 K were calculated.The results show that the Dreiding force field is the optimal force field to calculate the hydrogen adsorption and storage in graphene,and the Universal force field is the best force field to calculate that in carbon nanotubes.Under given conditions,the hydrogen adsorption and storage capacity of the three materials is ranked as follows:graphene single?walled carbon nanotubes multi?walled carbon nanotubes.The hydrogen storage capacity is closely related to the specific surface area of the material and its weak binding force with hydrogen.The results can provide data and theoretical support for the molecular simulation of hydrogen adsorption and storage in carbon materials as well as hydrogen storage material design.