The heat transfer mechanism in the gas adsorption of a Cu-benzene- 1, 3, 5-tricarboxylic acid particle adsorption bed is investigated by a model combining the lattice Boltzmann method with the grand canonical Monte Carlo method. The effects of distribution and thermal conductivity of the adsorption particle and types of adsorbates (CO2, CH4, and H-2) on gas adsorption are discussed. The results indicate that in the fluid region, the temperature peak in the particle random range, low particle thermal conductivity, and CH4 adsorption are higher than those in other cases. In the solid region, the temperature peak is independent of the particle range, whereas the temperature peak in low particle thermal conductivity and CO2 adsorption are higher than those in other cases. In the case of high thermal conductivity of the adsorbate and particle, the adsorbent with low adsorption heat is recommended to improve the adsorption performance of the adsorption bed. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.