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

• 来源期刊: 中国化学工程学报（英文版）
• 年，卷（期）: 2021,（1）
• 所属期刊栏目: Catalysis, Kinetics and Reaction Engineering
• 页码范围: 176-182
• 页数: 7页
• 语种: 英文

摘要

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 aroms 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.