Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina - A theoretical study

► Two model Rh/γ-Al2O3 catalysts are designed as Rh/Al8O26H27 and Rh/Al8O26H26. ► Rh/Al8O26H27 is more active toward methane activation than Rh/Al8O26H26. ► Lower substrate activation strain ΔE≠strain[substr] causes lower of activation barriers. ► These results are in qualitative agreement with the experimental results.