Experimental and computational investigation of CO2-CH4 reforming to syngas over zeolite A supported oxalate ligands functionalized Ni catalysts

Experimental and computational investigations of dry reforming of methane (DRM) were conducted in this study. The experimented catalyst, NiOx/ZeoA, was synthesized via the functionalization of nickel salt with ox-alate ligand to ensure the deposition of highly downsized Ni nanoparticles strongly interacting with the zeolite A support (ZeoA). The presence of in situ sodium atoms in ZeoA increased the catalyst basicity which facilitates the CO2 adsorption for activation. The density of states computational result reveals the narrowing of the bandgap and the excitation of 3d electrons of Ni to the conduction band due to the isomorphic substitution of the Al and Si atoms with Ni atoms. The negative charges of the O atoms were found to decrease in intensity owing to the effect of Ni addition. This conferred high CO2 and methane activation on the catalysts with high stability and resistance to carbon deposition during the DRM reaction.

Automated summary

This study investigates the dry reforming of methane (DRM) through experimental and computational methods. The catalyst used, NiOx/ZeoA, was synthesized by functionalizing nickel salt with oxalate ligand to ensure highly downsized Ni nanoparticles interaction with zeolite A support (ZeoA). The presence of in situ sodium atoms increases the catalyst basicity, facilitating CO2 activation. The computational results show that isomorphic substitution of Al and Si atoms with Ni atoms narrows the bandgap and excites Ni's 3d electrons into the conduction band. The addition of Ni reduces the intensity of negative charges on O atoms. This catalyst demonstrates high CO2 and methane activation with stability and resistance to carbon deposition.