English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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.

Item is

Files

show Files
hide Files
:
2103.14405.pdf (Preprint), 4MB
Name:
2103.14405.pdf
Description:
File downloaded from arXiv at 2021-04-30 10:38
OA-Status:
Not specified
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2021
Copyright Info:
© the Author(s)
:
acs.jpca.1c02621.pdf (Publisher version), 6MB
 
File Permalink:
-
Name:
acs.jpca.1c02621.pdf
Description:
-
OA-Status:
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
jp1c02621_si_001.pdf (Supplementary material), 410KB
Name:
jp1c02621_si_001.pdf
Description:
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
OA-Status:
Not specified
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show
hide
Locator:
https://arxiv.org/abs/2103.14405 (Preprint)
Description:
-
OA-Status:
Not specified
Locator:
https://dx.doi.org/10.1021/acs.jpca.1c02621 (Publisher version)
Description:
-
OA-Status:
Not specified

Creators

show
hide
 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              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2021-06-162021-03-232021-06-302021-07-15
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2103.14405
DOI: 10.1021/acs.jpca.1c02621
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : This work was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter” (AIM), Grupos Consolidados (IT1249-19), SFB925 “Light induced dynamics and control of correlated quantum systems”, and the Deutsche Forschungsgemeinschaft (DFG) through the Research Training Group, Quantum Mechanical Materials Modeling, GRK 2247. The Flatiron Institute is a division of the Simons Foundation.
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
 Creator(s):
Affiliations:
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