Combined experimental and density functional theory (DFT) studies onthe catalyst design for the oxidative coupling of methane
- Combined experimental and density functional theory (DFT) studies onthe catalyst design for the oxidative coupling of methane
- 서동진; 최재욱; 함형철; 하정명; 임서연; Kwang Ho Song
- Density functional theory; Oxidative coupling of methane; Perovskite; Methyl radical adsorption
- Issue Date
- Journal of catalysis
- VOL 375-492
- Catalytic descriptors were studied to design optimum catalysts for the oxidative coupling of methane(OCM) by combining density functional theory (DFT) calculations and actual reaction experiments.SrTiO3perovskite catalysts, selected for OCM, were modified using metal dopants, and their electronicstructures were calculated using the DFT method. The CH3adsorption energy Eads(CH3) and the oxygenvacancy formation energy Ef(vac) exhibited volcano-type correlations with the C2+selectivity and O2-consumption for the formation of COx, respectively. The optimum catalytic activity, represented by theC2+selectivity, was obtained for Eads(CH3)=2.0 to1.5 eV, indicating that overly strong adsorption ofmethyl radicals (or easily dissociated CAH bonds of methane) and relatively insufficient oxygen supple-mentation to the catalyst surface improve deep oxidation to CO and CO2. Praseodymium (Pr)- and neo-dymium (Nd)-doped SrTiO3catalysts confirm the DFT-predicted optimum electronic structure of theOCM catalysts.
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