Design of metal clusters for water gas shift reaction

초록

Using DFT calculations, we have successfully explored the origin of the higher WGSR activity of Pt3V5. It was revealed that the electronic flexibility of Pt3V5 is greater than that of Pt8 that leads to robust resistance against catalyst poisoning by CO and H2S. Change in overall adsorption behaviour is related to chemical softness; while electronic flexibility governs the difference between catalytic activities of Pt3V5 and Pt8. From these conclusions, it is suggested that Pt3V5, Pt3Ti5 and Pt3Mn5 would show outstanding catalytic activities at low temperature with lower costs and enhanced stabilities.