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

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.

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Supporting Information: Convergence parameters, structure files in the XYZ-format, structures of the adiabatically ionized systems, DOS projected onto Al atomic orbitals, and DOS projected onto transition-metal atomic orbitals
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https://arxiv.org/abs/2103.14405 (Preprint)
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 Creators:
Göbel, A.1, 2, Author              
Rubio, A.1, 2, 3, 4, Author              
Lischner, J.5, 6, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              
3Nano-Bio Spectroscopy Group and European Spectroscopy Facility (ETSF), Universidaddel Paìs Vasco CFM CSIC-UPV/EHU-MPC & DIPC, ou_persistent22              
4Center for Computational Quantum Physics, Simons Foundation Flatiron Institute, ou_persistent22              
5Department of Materials, Imperial College London, ou_persistent22              
6The Thomas Young Centre for Theory and Simulation of Materials, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2021-06-162021-03-232021-06-302021-07-15
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2103.14405
DOI: 10.1021/acs.jpca.1c02621
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Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 125 (27) Sequence Number: - Start / End Page: 5878 - 5885 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4