Properties of Phenol Confined in Realistic Carbon Micropore Model: Experiment and Simulation

Adsorption of phenol is still the subject of the never ending debate in the literature. In the current study the results of experimental measurements of phenol adsorption from gas phase on microporous carbon with known atomistic structure are reported for the first time. This structure was reproduced recently using the new reconstruction method proposed in this journal [J. Phys. Chem. C 2014, 118, 12996−13007]. Next, using the GCMC simulation, we simulate phenol adsorption and we compare simulation with experimental data. The comparison of behavior of phenol in realistic pores with the behavior in ideal slit-like pores is given. The discussion leads to interesting conclusions about the value of k factor and about the properties of adsorbed phenol (RDF, number of hydrogen bonds, etc.). To our knowledge, this is the first paper showing the behavior of phenol in pores of realistic carbon.