In spaceflight applications, molecular contamination control has become one of the most challenging issues. Porous zeolites are a potent molecular adsorbent with advantages of efficient adsorption at low pressure and/or high temperature, high interaction with adsorbates, and superior durability in extreme environments. Herein, zeolite 13X pellets were selected for adsorption of stearyl alcohol (C₁₈H₃₇OH) as a target molecular contaminant. Considering the excellent hydrophilicity of the zeolite 13X which limits the adsorption of most hydrophobic organic molecules, modification of the zeolite 13X by deposition of TiO₂ via atomic layer deposition (ALD) technology was performed. Results show that ALD-grown TiO₂ not only improves hydrophobicity but also renders high activity, whilst retains the hierarchical pores of the zeolites. As a result, the as-prepared zeolite 13X@TiO₂ exhibits efficient adsorption toward trace stearyl alcohol under low pressure through the synergistic contribution of physisorption and chemisorption. Monte Carlo (MC) simulation, molecular dynamic (MD) and Density Functional Theory (DFT) calculations further discover that pore wall surfaces are primary adsorption sites for the physisorption while ALD-grown TiO₂ provides active sites for the chemisorption.