The Application of a Recent Thermodynamic Model for Coke Crystallites: Chemisorption of Methyl Groups, Decomposition of Natural Gas, and the Reduction of Metal Oxides

A size-dependant thermodynamical model for the carbon-hydrogen previously developed by Ouzilleau et al. [1] has been expanded here to include chemisorption of methyl groups. Gibbsenergy minimalisation calculations using FACTSAGE software on this model indicates that hydrogen bonding through methyl groups is energetically favoured as an intermediate between bonding as monoatomic hydrogen to edge hexagons (which is more favourable) and as monoatomic hydrogen to corner hexagons (which is less favourable).