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We present a systematic computational study of Mg-MOF-74, CuBTC and zeolite 13X for CO 2 separation from multi-component flue gas mixtures. The impurities' impact was evaluated at the molecular level and process conditions. Adsorption isotherms and isosteric heats of adsorption of pure (CO 2 , N 2 , O 2 , H 2 O, SO 2 and NO 2) components, binary and ternary mixtures were obtained from Grand Canonical Monte Carlo simulations. Working capacities, purities, recoveries and exergetic performances were evaluated for VSA/PSA/TSA processes. Results show that NO 2 has a negligible effect in the studied range. For H 2 O and SO 2 the energy requirements are reduced as the impurity content increases and recovery and purity increase up to an "optimal" point where a competition for CO 2 preferred adsorption sites produces a sharp drop in purity and the energetic index grows exponentially. The minimum energy requirement were obtained for TSA at a desorbing temperature of 443K in the three materials, with impurities of 1% H 2 O for CuBTC, 0.5% H 2 O for Mg-MOF-74 and 0.02% H 2 O for 13X, obtaining values of 1.13, 0.55 and 0.58 GJ/tCO 2 , respectively. Hybrid VTSA processes with impurities content in the feed mixture and CCS specifications achieve energy performances of 0.36 GJ/tCO 2 and 0.46 GJ/tCO 2 with Mg-MOF-74 and 13X, respectively. Mg-MOF-74 stands up as an attractive material for VTSA processes, presenting higher working capacities, purities and second-law efficiencies, with lower energy consumptions, also showing a better "buffer" behavior than zeolite 13X when trace impurities are present. This work represents the first

The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT).