Heteroatom doping effects on interaction of HO and CeO (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion.

Understanding heteroatom doping effects on the interaction between HO and cerium oxide (ceria, CeO) surfaces is crucially important for elucidating heterogeneous catalytic reactions of CeO-based oxides. Surfaces of CeO (111) doped with quadrivalent (Ti, Zr), trivalent (Al, Ga, Sc, Y, La), or divalent (Ca, Sr, Ba) cations are investigated using density functional theory (DFT) calculations modified for onsite Coulomb interactions (DFT + U). Trivalent (except for Al) and divalent cation doping induces the formation of intrinsic oxygen vacancy (O), which is backfilled easily by HO.

Electric Field and Mobile Oxygen Promote Low-Temperature Oxidative Coupling of Methane over La Ca AlO Perovskite Catalysts.

Oxidative coupling of methane (OCM) over La M AlO (M = Ca, Sr, Ba; = 0, 0.1, 0.2, 0.

Ambient-temperature oxidative coupling of methane in an electric field by a cerium phosphate nanorod catalyst.

CePO4 nanorods with uniform surface Ce sites could work as a durable catalyst and showed the highest C2 yield of 18% in an electric field without the need for external heating, which was comparable to that reported for high-performance catalysts at high temperature (>900 K).