An experimental and DFT study of the adsorption and oxidation of NH3 on a CeO2 catalyst modified by Fe, Mn, La and Y

Experimental and DFT analysis of the acid and reduction properties of Fe-Cu/ZSM-5

“…There are few studies, however, that link the experimental catalyst characterization with computational results. Examples in DFT usage with experimental catalytic characterization have been seen for NH 3 temperature programmed desorption (TPD-NH 3 ) [36][37][38] and Raman bands [39,40].…”

Tunable preparation of highly dispersed NixMn-LDO catalysts derived from NixMn-LDHs precursors and application in low-temperature NH3-SCR reactions

“…41,47,48 The desorption peak at high temperature with 350-550 C was usually caused by coordinated NH 3 molecular originating from the Lewis acid sites with stronger acidity, which might be because that the complex formed by the NH 3 lone pair electron coordination possess stronger thermal stability than the NH 4 + ions. [49][50][51][52] Since the desorption peak positions of the four catalysts were similar, so the relative acid amount of catalysts were normalized by the peak area of the desorbed peak and shown in Table 3. Noticeably, the amount of acid of Ni x Mn-LDO catalysts at the weak acid sites decreased and increased at strong acid sites gradually with the increase of Ni/Mn molar ratios, which suggest that the acid sites on the surface of catalyst are related to the relative distribution of Ni and Mn elements.…”

Mechanochemical Redox: Calcination‐free Synthesis of Ceria‐hybrid Catalyst with Ultra‐High Surface Area

“…In order to accurately treat the highly localized Ce4d orbitals and 3d orbitals of transition metals, spinpolarized DFT + U calculation were considered with a value of U eff = 4.5 eV for Ce and U eff = 3.0 eV for transition metals. [86][87][88][89][90] The atomic positions were relaxed until the force on each atom was less than 0.05 eV/Å. Electronic energies were converged within 10 À 4 eV, which is accurate enough for the energy and geometry calculation.…”