Large-scale quantum chemical calculation on support effect of supported precious metal catalyst

摘要

We recently developed a new quantum chemical molecular dynamics program "Colors", which is over several thousands times faster than the regular first-principles molecular dynamics program. In this study, we performed quantum chemical calculation to clarify the support effect of supported precious metal catalyst by employing large-scale model. The significant electron transfer from metal cluster (Pt, Pd and Rh) to ZrO_2 (111) surface was observed. It was also found that the charge distribution of metal clusters was significantly influenced by ZrO_2 (111) support. The different support effect of ZrO_2(111) and CeO_2 (111) was also clarified. Moreover, the support effects on the NO activation adsorbed on metal clusters were elucidated. Finally, we concluded that our accelerated quantum chemical molecular dynamics method is very effective to investigate the support effect of supported precious metal catalyst.