Research highlight: Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization – High-performance Computing Unit (CECC-HCU)

This work focused on enhancing catalytic performance of ZrO2 modified by CeO2, La2O3, Y2O3, MgO, and BaO. In the density functional theory calculations, we designed Ce-O/ZrO2 (101) and Ba-O/ZrO2 (101) based on XRD and XPS results. NH3 and CO2 molecules are used to adsorb on all surface models for insight effects of basic and adcid sites. The highlighted results are that

Metal oxide-doped ZrO2 catalysts for methyl stearate ketonization was studied.
The highest catalytic performance is CeO2/ZrO2.
The catalytic performance and acidity relationship was established.
The NH3 and CO2 adsorption via DFT is used to probe acidity of the catalyst.

Read this research article: https://doi.org/10.1016/j.apsusc.2022.152627