Density functional theory and kinetic Monte Carlo simulation study the strong metal–support interaction of dry reforming of methane reaction over Ni based catalysts

Abstract

Abstract Oxide supports modify electronic structures of supported metal nanoparticles, and then affect the catalytic activity associated with the so-called strong metal–support interaction (SMSI). We herein report the strong influence of SMSI employing Ni4/α-MoC(111) and defective Ni4/MgO(100) catalysts used for dry reforming of methane (DRM, CO2 + CH4 → 2CO + 2H2) by using density functional theory (DFT) and kinetic Monte Carlo simulation (KMC). The results show that α-MoC(111) and MgO(100) surface have converse electron and structural effect for Ni4 cluster. The electrons transfer from α-MoC(111) surface to Ni atoms, but electrons transfer from Ni atoms to MgO(100) surface; an extensive tensile strain is greatly released in the Ni lattice by MgO, but the extensive tensile strain is introduced in the Ni lattice by α-MoC. As a result, although both catalysts show good stability, H2/CO ratio on Ni4/α-MoC(111) is obviously larger than that on Ni4/MgO(100). The result shows that Ni/α-MoC is a good catalyst for DRM reaction comparing with Ni/MgO catalyst.