Rational design of methane dissociation catalyst based on first principles

Based on the first principle, this paper uses the generalised gradient approximation density functional theory and slab model to investigate the dissociation of methane (CH4→CH3 + H) on the surfaces of Co group (Co, Rh, Ir) and Ni group (Ni, Pd, Pt), and investigate the influence of PtIr(100), PdRh(100) and PtPd(100) on methane decomposition. From the calculated activation energies of methane dissociation on single metal surfaces and alloy surfaces,we find that Pt and Ir are better catalysts for methane dissociation in the single metals studied. In addition, methane dissociation (CH4→CH3 + H) on PtIr(100) and PdRh(100) surfaces are easier than that on single metal surfaces(Co, Rh, Ir, Ni, Pd, Pt).