Copper-based silica is a promising catalyst for several reaction pathways for CO 2 conversion to hydrocarbons. The activity of this catalyst in terms of conversion and product selectivity is affected by CO 2 adsorption, surface reaction, and product desorption resistances on the surface of the catalyst. The effect of CO 2 adsorption on the surface of Cu/SiO 2 nano-catalyst was studied using the sol–gel method. The CO 2 adsorption on the surface of SiO 2 is investigated at different Cu loading, and the surface morphology is analyzed. The results showed a well-dispersed Cu in an amorphous silica structure with a surface area of 407.70 m 2/g and pore volume of 0.000891 cm 3/g. SEM analysis indicated non-uniform cluster shapes with large parallel slits and plate-like aggregates on the surface. Adsorption isotherms for different Cu loading provided a nonlinear CO 2 uptake with increasing Cu content. The experimental results are supported by theoretical predictions obtained from molecular dynamic simulations and showed a 4% confidence limit when the Cu: SiO 2 ratio was 2: 1. Both results suggest physisorption of the CO 2 molecules, C O 2 δ-with oxygen atoms on the surface. This work provides insights into the CO 2 uptake at different pressure values, which is critical for the reaction kinetics and CO 2 conversion to hydrocarbons.