Binary Isosteric Heats of Adsorption in Carbon Predicted from Density Functional Theory
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The nonlocal density functional theory of Kierlik and Rosinberg was used to predict isosteric heats of adsorption (qi) of three binary gas mixtures: (1) CO2-C2H4, (2) CH4-C2H6, and (3) CH4-C3H8 in homogeneous and heterogeneous carbons at 350 K and 1 bar. The qi's of the components in the mixture were different from their pure state qi's and showed complex behavior for the nonideal systems (2 and 3). Adsorbent heterogeneity also played an important role in determining the behavior of the qi's compared with the qi's. The differences were attributed to effects caused by loading of the opposing component and by differences in the intermolecular forces between the adsorbate molecules.
author list (cited authors)
Pan, H., Ritter, J. A., & Balbuena, P. B.
complete list of authors
Pan, Huanhua||Ritter, James A||Balbuena, Perla B