Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores

Recent simulation results are presented for the equilibrium yield of the am monia synthesis reaction in various model microporous carbons. It is found that the reaction equilibria within the micropores is affected by many fact ors, including pore size, pore shape, connectivity, surface roughness, and surface chemical activation. In order to probe these effects, reactive Mont e Carlo simulations of the reaction were performed in several microporous c arbon models: smooth slit-shaped carbon pores, a realistic carbon model gen erated from experimental diffraction data, single-walled carbon nanotubes, and smooth slit-shaped pores activated by carboxyl surface groups. The simu lations show that the ammonia conversion is most sensitive to the carbon po re width and to the amount of surface chemical activation. Effects of surfa ce corrugation and pore connectivity on the equilibrium reaction yield are minimal.