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

• Published in: Results in engineering 2022-12, Vol.16, p.100630, Article 100630
• Main Authors: Shittu, Toyin Daniel, Ayodele, Olumide Bolarinwa
• Format: Article
• Language: English
• Subjects: Dry methane reforming; Ni 3d electrons; Nickel nanoparticles; Nickel oxalate; Zeolite A
• ISSN: 2590-1230; 2590-1230
• DOI: 10.1016/j.rineng.2022.100630

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 oxalate 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. •Synthesis of oxalate ligand functionalized Ni catalysts.•Characterization and activity measurement of the synthesized catalyst.•Computational density of states investigation.•Correlation of the computational and experimental discoveries.