Exploring the single relationship between the inversion degree of spinel and its catalytic performance is a great challenge, but has important significance for further structural design and application. A series of CoMn inverse spinels were prepared and the general formula [Formula: see text] was deduced through X-ray diffraction refinement to find a decreased inversion degree x as calcination temperature rose. Catalytic oxidation of toluene showed that higher inversion degree (S-300 with x ≈ 0.95) can reach larger conversion rate (90 % at about 250 °C for 400 ppm toluene) with greater reaction stability (140 h). Density Functional Theory (DFT) calculations on density of states indicated its metallic nature, and found that the strength of O-p and Transition metal-d orbitals at Fermi energy is positively correlated to the inversion degree, meaning stronger electron migration ability. Along with the adsorption calculation analysis that lattice oxygen species are proved to work dominantly (S-300 with lowest adsorption energy but highest performance), this work uncovered a theoretical insight into inverse spinel oxide, to provide the possibility of elevated oxidation ability through structural control.
Keywords: Catalytic oxidation; DFT; Inverse spinel; Structural inversion; XRD refinement.
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