The size of metal particles is a key factor governing the catalytic performance of metal-supported catalysis, and revealing the essential factor controlling the size of metal particles on support materials is crucial for a new guideline in metal-supported catalysts. In this study, we found adsorption and migration energies of a single metal atom on supports are useful for the qualitative prediction of metal particle sizes on supports by means of the first-principles electronic structure calculations of Ru loaded Ca3N2, CaO, CaF2, and Ca2Si and transmission electron microscopy (TEM) measurements. The first-principles calculations revealed that the adsorption and migration energies of a Ru atom on Ca3N2 and Ca2Si are larger than those on CaO and CaF2 and that the energetic trend shows an excellent correspondence with the bond strengths of Ru anions. In accordance with the first-principles calculations, TEM measurements showed that Ru particles sizes on Ca3N2 and Ca2Si are much smaller than those on CaO and CaF2; the hemisphere-shaped particles on Ca3N2 and Ca2Si are smaller than 15 nm, whereas the needle-like particles on CaO and CaF2 are in the range from 10 to 100 nm. The theoretical and experimental results clearly indicate the presence of a correlation between the strength of Ru-anion chemical bonds and Ru particle sizes on supports, which will be a good indicator for metal particle size on supports.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films