Light-Induced Charge Transfer from Transition-Metal-Doped Aluminum Clusters to Carbon Dioxide.

@article{Gbel2021LightInducedCT,
  title={Light-Induced Charge Transfer from Transition-Metal-Doped Aluminum Clusters to Carbon Dioxide.},
  author={Alexandra G{\"o}bel and {\'A}ngel Rubio and Johannes Lischner},
  journal={The journal of physical chemistry. A},
  year={2021}
}
Charge transfer between molecules and catalysts plays a critical role in determining the efficiency and yield of photochemical catalytic processes. In this paper, we study light-induced electron transfer between transition-metal-doped aluminum clusters and CO2 molecules using first-principles time-dependent density-functional theory. Specifically, we carry out calculations for a range of dopants (Zr, Mn, Fe, Ru, Co, Ni, and Cu) and find that the resulting systems fall into two categories: Cu… 
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