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

MPS-Authors
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Göbel,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Nano-Bio Spectroscopy Group and European Spectroscopy Facility (ETSF), Universidaddel Paìs Vasco CFM CSIC-UPV/EHU-MPC & DIPC;
Center for Computational Quantum Physics, Simons Foundation Flatiron Institute;

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Fulltext (public)

2103.14405.pdf
(Preprint), 4MB

Supplementary Material (public)

jp1c02621_si_001.pdf
(Supplementary material), 410KB

Citation

Göbel, A., Rubio, A., & Lischner, J. (2021). Light-Induced Charge Transfer from Transition-Metal-Doped Aluminum Clusters to Carbon Dioxide. The Journal of Physical Chemistry A, 125(27), 5878-5885. doi:10.1021/acs.jpca.1c02621.


Cite as: http://hdl.handle.net/21.11116/0000-0008-6ED2-0
Abstract
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- and Fe-doped clusters exhibit no ground-state charge transfer, weak CO2 adsorption, and light-induced electron transfer into the CO2. In all other systems, we observe ground-state electron transfer into the CO2 resulting in strong adsorption and predominantly light-induced electron back-transfer from the CO2 into the cluster. These findings pave the way toward a rational design of atomically precise aluminum photocatalysts.