This study prepared an LB energy-saving high temperature shift catalyst by optimizing its prepare parameters with artificial neural network, and measured its catalytic activities at various steam-gas ratios. It shows that the LB catalyst performs well at a lower steam-gas ratio. The chromatographic retention parameters of CO, CO2, and H2O on LB catalyst were experimentally determined by means of inverse gas chromatography (IGC). Adsorption enthalpies, Gibbs adsorption free energies and adsorption entropies of different gases were estimated by their retention volumes in infinite dilution region. The interaction parameters (χ) between absorbate gases and LB catalyst were calculated according to Flory-Huggins theory, and were inversely linear with temperature. The thermodynamics mechanism of the adsorption process was discussed from the view of the microcosmic factors of molecular structure and thermodynamic properties.