Mechanism studies concerning carbon deposition effect of CO methanation on Ni-based catalyst through DFT and TPSR methods

The energy profiles with the energy values during the entire CO hydrogenation reaction over Ni and C-Ni catalysts are depicted in this picture. The highest barrier for the conversion of CO to CH4 on the C-Ni(111) surface is 183.9 kJ mol−1, which is lower than that on the Ni(111) surface (289.6 kJ mol−1) and thus indicating that CH4 formation is more active on the C-Ni(111) surface than on the Ni(111) surface.164