Abstract
AbstractThe periodic four-layered model of the pure Cu(111) surface has been considered, and the effect of doping with palladium on CH4dissociation has been investigated. The most stable adsorption geometries of CHxspecies (x= 1–4) and H atom on the PdCu(111) and pure Cu(111) surfaces have been obtained. Their computed adsorption energy results on the pure Cu(111) surface have been compared with the previously reported studies. Then, transition state geometries of CH4dehydrogenation steps on both surfaces were calculated by the climbing image nudged elastic band method. Finally, the relative energy diagram for CH4complete dehydrogenation has been represented. The results show that the PdCu(111) surface is more favorable than the Cu(111) surface in terms of the activation energies. The addition of Pd atoms to the Cu(111) surface significantly improves the catalytic activity. This knowledge can enable an efficient catalyst design at a lower cost using different strategies.
Highlights
One of the most basic examples of the transition from hydrocarbon-based compounds to renewable energy sources is natural gas
The sequential dehydrogenation reaction of CH4 has been studied through density functional theory (DFT) calculations on the PdCu(111) and pure Cu(111) surfaces
The adsorption energies and the most stable adsorption geometries were calculated on both surfaces
Summary
One of the most basic examples of the transition from hydrocarbon-based compounds to renewable energy sources is natural gas. As it is known, natural gas is a fuel mainly containing methane, and the chemical formula of methane is CH4. Its heat of combustion is −890 kJ/mol. It has a high energy content compared to other hydrocarbon fuels. Due to the advantageous properties of the CH4 molecule, it has been extensively studied for new applications and hydrogen production techniques [1,2].
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