We investigate, by a systematic first-principles calculation, the surface energies of ceria {100} crystal planes with adsorption of 13 kinds of nonmetallic elements and nine kinds of metallic elements. We predict theoretically that adsorption of nonmetallic B, C, F, Si, P, S, Cl, Br, OH, and I and metallic Sr, La, Mg, Na, K, Y, Ca, and Ba can stabilize the ceria {100} planes through lowering their surface energies. Experimentally, we purposely select KOH as a mineralizing agent by taking into account the calculated surface energies and the factors in hydrothermal synthesis, and demonstrate a s...
