Exploring the conversion mechanism of formaldehyde to CO2 and H2 catalyzed by bifunctional ruthenium catalysts: A DFT study

First-principles study of the effect of oxygen vacancy and iridium doping on formaldehyde adsorption on the La2O3(001) surface

“…Studies on the formaldehyde degradation by La 2 O 3 photocatalysts and its mechanism have not been reported. With the explosive growth in computer performance, computing power and the continuous development of quantum mechanics theory, [22][23][24][25][26] a rst-principles calculation based on density functional theory (DFT) was used to study the modication of La 2 O 3 due to formaldehyde adsorption and oxidation processes. Li et al 27 theoretically studied the oxidative changes in La 2 O 3 (001) and (011) surfaces aer La atoms were substituted by different doped cations, such as Cu, Zn, Mg, Fe and Al.…”