Structures and reactivities of the CeO2/Pt(111) reverse catalyst: A DFT+U study

Oxygen vacancy enhanced catalytic activity in a Pt nanoparticle decorated GO–CexOycatalyst for the efficient synthesis of pyran based derivatives

“…Catalytic activity of Ce x O y depends upon the oxygen vacancy which directly relates to surface structure and surface active sites. 76 The variable oxidation state (Ce 3+ and Ce 4+ ) of Ce confirmed the presence of oxygen vacancies in Ce x O y , as calculated from XPS. This suggests the active sites are available for oxygen adsorption and activation in the process of catalytic transformation to pyran.…”

Fabrication of supported Pt/CeO2 nanocatalysts doped with different elements for CO oxidation: theoretical and experimental studies

“…It is generally recognized that the CO oxidation of the ceria-based catalysts follows the M–vK mechanism. 20,59 In this section, we first studied the CO oxidation process following the M–vK mechanism for Pt 13 /CeO 2 . Fig.…”

“…19 However, Zheng et al found that CO oxidation was unfavourable over CeO 2 /Pt(111) due to the high E vac (2.83 eV) of the CeO 2 support surface. 20 Hence, lowering E vac is key to improving CO oxidation activity.…”

Photocatalytic Cleavage of C–H Bonds: A Case Study of Formaldehyde Photodegradation from Density Functional Theory

“…All spin polarization calculations were conducted using the Vienna ab initio simulation package (VASP), where the electron exchange–correlation was described by Perdew–Burke–Ernzerhof (PBE) functional using the generalized gradient approximation (GGA) approach. , The project-augmented wave (PAW) method described the core–valence electron interaction with the Ti (3p, 3d, 4s); O (2s, 2p); and H (1s) shells being treated as valence electrons. , The occupancy of the single-electron states was calculated using a Gaussian smearing method with SIGMA of 0.05 eV, and the valence electronic states were extended in the plane wave basis set with an energy cutoff of 450 eV. An on-site Hubbard U term (PBE + U ) was added to the O 2p orbitals with a value of 6.3 eV to eliminate self-interaction errors and facilitate the localization of trapped holes, in agreement with our previous studies. – Transition states were searched using a constrained optimization scheme, , and the calculations were converged until the atomic forces were less than 0.05 eV/Å. Dipole corrections were applied throughout the calculations to eliminate the polarization effect on the calculated results.…”