Journal
FRONTIERS IN CHEMISTRY
Volume 9, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2021.742794
Keywords
photocatalytic water splitting; localized surface plasmon; single-atom catalyst; charge transfer; time-dependent density functional theory
Categories
Funding
- NSFC [11934003, 12025407, 11774396, 91850120, 11674289]
- MOST [2016YFA0300902]
- CAS [XDB330301]
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The introduction of single-atom catalyst enhances the interaction between water and nanoparticles, leading to rapid water splitting with improved charge transfer efficiency in plasmon photocatalysis for solar-to-chemical energy conversion.
A promising route to realize solar-to-chemical energy conversion resorts to water splitting using plasmon photocatalysis. However, the ultrafast carrier dynamics and underlying mechanism in such processes has seldom been investigated, especially when the single-atom catalyst is introduced. Here, from the perspective of quantum dynamics at the atomic length scale and femtosecond time scale, we probe the carrier and structural dynamics of plasmon-assisted water splitting on an Ag-alloyed Pt single-atom catalyst, represented by the Ag19Pt nanocluster. The substitution of an Ag atom by the Pt atom at the tip of the tetrahedron Ag-20 enhances the interaction between water and the nanoparticle. The excitation of localized surface plasmons in the Ag19Pt cluster strengthens the charge separation and electron transfer upon illumination. These facts cooperatively turn on more than one charge transfer channels and give rise to enhanced charge transfer from the metal nanoparticle to the water molecule, resulting in rapid plasmon-induced water splitting. These results provide atomistic insights and guidelines for the design of efficient single-atom photocatalysts for plasmon-assisted water splitting.
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