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The CO 2  capture from gas mixtures is of great importance in the industry in terms of improving the quality of natural gas. Proficient adsorbents should reveal high CO 2  capacity and also high CO 2  selectivity. The adsorption capacity of TiVONT was investigated by Monte Carlo simulation in temperature and pressure ranges of 175–350 K and 0.5−50 MPa. CO 2  adsorption of TiVONT was higher than CH 4  at all pressures and temperatures. Isotherms and density profiles indicated that the nanotube was saturated at pressures larger than about 5 MPa. CO 2  capacities of the nanotube were 44.76%, 46.73%, and 52.85% at about 5 MPa and, 175, 275, and 298 K, respectively. It was indicated that the highest CO 2  selectivity in CO 2 /CH 4  mixture occurred at 5 MPa as well as the composition of 60% CO 2 . Therefore, under these conditions, TiVONT can be considered as an effective adsorbent for adsorption and separation of CO 2  to enhance natural gas mixture.

CO 2 & CH 4 Capture and Separation Using Ti Doped Vanadium Oxide Nanotube: Molecular Simulation Study