Remarkable Enhancement of Adsorption Stability for H_2O and CO_2 Molecules on Ceramic BaTiO_3 Nanocluster Surfaces: Theoretical Study

摘要

The adsorption stability for H_2O, CO_2 and related molecules on surfaces of ceramic BaTiO_3 solids and BaTiO_3 nanoclusters was investigated by first-principles theoretical calculations. I found remarkable enhancement of stability for their adsorption on BaTiO_3 nanocluster surfaces compared with that on solid surfaces. Furthermore, the dependence of nanocluster sizes on adsorption stability was also clarified.