Abstract
Transition-metal (TM) doped noble metal alloy clusters have drawn much attention due to their potential applications as nanocatalysts and nanoelectronic devices. Among these alloy clusters, a tetrahedral (Td) TiAu4 nanocluster is predicted as highly stable both theoretically and experimentally. However, in the recent years it has been revealed that the structures of the nanocatalysts can be easily modified by reaction conditions. Thus, whether the stable tetrahedral TiAu4 is still stable under reaction condition is an interesting question for its real application. In this work, we study the stability of TiAu4 nanocluster interacting with different water clusters (H2O)n (n=1,2,4,12) by basin-hopping global optimization at first principle level. The results show even monomer water can open the tetrahedral cage and draw the Ti atom outside of the cluster. Furthermore, the cluster shows a high tendency to be dissolved with the increase of water molecules. The exposed Ti atom would further dissociate the water molecule, which can be used in some water-splitting reactions under water vapor conditions. Thus, the water effects on the structure of TM doped alloy nanocluster should be considered seriously in real catalytic reactions.
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