Unraveling the effect of particle size of active metals in Ni/MgO on methane activation and carbon growth mechanism.

For dry reforming of methane, the active metal particle size of the catalyst has a significant effect on both the reaction activity and the resistance to carbon deposition. In this study, nickel particles of different sizes (Ni13, Ni25, and Ni37) supported on the MgO(100) slab are used to study the mechanism of CH activation and carbon growth based on DFT theoretical calculations. According to the results, the energy of adsorption for reaction intermediates changes depending on the size of the active metal.

Effects of Cu ratios on the C-C growth mechanism on copper-nickel bimetallic surfaces.

The adsorption and growth mechanisms of C ( = 1-6) on different Cu-Ni surfaces are calculated by density functional theory (DFT). The results demonstrate that Cu doping affects the growth mechanism of the deposited carbon on the catalyst surface. Firstly, the addition of Cu weakens the interaction between C and the adsorbed surface, which is proved by the results of density of states (DOS) and partial density of states (PDOS).

Insight into the effect of facet-dependent surface and oxygen vacancies of CeO for Hg removal: From theoretical and experimental studies.

The reaction mechanisms of Hg oxidation on CeO(111) and (110) surface are clarified by a group of designed experiments and density functional theory (DFT) calculations. CeO nanorods and nanoparticles with exposure (110) and (111) faces were prepared by hydrothermal methods, and their morphological properties were investigated using XRD, XPS and HRTEM. Combined experimental and DFT results, the nanorods show better activity than nanoparticles.