Enhancement of oxygen vacancy sites of La2-xMxCe2O7-δ (M = Ca, Ba, Sr) catalyst for the low temperature oxidative coupling of Methane: A combined DFT and experimental study

Visible-Light-Driven Toluene Oxidation to Benzaldehyde over WO3 Nanostructures

“…This means that oxygen removal is relatively facile on the WO 3 (100) surface than on the WO 3 (110) surface, resulting in a greater concentration of oxygen vacancy sites on the WO 3 (100) surface. The presence of oxygen vacancies has been shown to be important for the activation of the C–H bond in our previous study on the oxidation of cyclohexane to KA oil and adipic acid, , the oxidation of benzene to phenol, and oxidative methane coupling to ethylene. , …”

“…The presence of oxygen vacancies has been shown to be important for the activation of the C−H bond in our previous study on the oxidation of cyclohexane to KA oil and adipic acid, 47,48 the oxidation of benzene to phenol, 49 and oxidative methane coupling to ethylene. 50,51 The adsorption of molecular O 2 over oxygen vacancies on WO 3 (100) and WO 3 (110) surfaces was studied and is displayed in Figure 6a and 6b, respectively. Molecular O 2 shows a strong binding affinity toward the WO 3 (100) surface with an adsorption energy of −8.80 eV at the oxygen vacancy site.…”

Ternary Ni–Co–Se Nanostructure for Electrocatalytic Oxidative Value Addition of Biomass Platform Chemicals

“…The activation of the methanol O–H bond along with the formation of oxygen vacancy at the Ni­(OH) 2 (001), NiOOH(001), and 1CoNiOOH(001) surfaces was studied. Oxygen vacancies have been shown to be important in our previous studies on the oxidation of cyclohexane to adipic acid and KA-oil over WFeCoO­(OH) and CoWO 4 @W 18 O 49 catalysts, the OER and the oxygen reduction reaction over the CoFe 2 O 4 catalyst, and oxidative methane coupling over alkali metal-doped LaCeO catalysts . The DFT-optimized geometry of the methanol-adsorbed Ni­(OH) 2 (001) surface is shown in Figure E.…”

“…Oxygen vacancies have been shown to be important in our previous studies on the oxidation of cyclohexane to adipic acid and KA-oil over WFeCoO(OH) 47 and CoWO 4 @W 18 O 49 catalysts, 48 the OER and the oxygen reduction reaction over the CoFe 2 O 4 catalyst, 49 and oxidative methane coupling over alkali metal-doped LaCeO catalysts. 50 The DFT-optimized geometry of the methanol-adsorbed Ni(OH) 2 (001) surface is shown in Figure 5E. Figure 5F shows the DFT-optimized geometry of the methanol-activated Ni(OH) 2 (001) surface with oxygen vacancy.…”

Preparation of La2Zr2O7 composite oxides with fluorite/pyrochlore phases by excluding element influences for catalyzing oxidative coupling of methane

“…[1][2][3] Generally, a favorable catalyst for OCM exhibits good thermal resistance, appropriate surface basicity, 4,5 considerable oxygen ion conductivity, 6 and a substantial amount of oxygen vacancies for generating reactive oxygen anions. 7,8 To industrialize OCM, there is a need to develop catalysts having excellent efficiency, which is a great challenge that relies on achieving a breakthrough in catalyst design. 9,10 A 2 B 2 O 7 oxides possess excellent thermal stability, suitable surface basicity, and high oxygen ion conductivity, thus meeting the needs for a good catalyst.…”