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Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c10171

Metadata:

Title: /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-3
Authors: Dattila, Federico
Keywords: Gold
Alkali cation
Nudged elastic band
Bivalent cation
Electrochemical H₂O reduction
Hubbard
Trivalent cation
Cation
Ab initio molecular dynamics
Explicit solvation
Hydrogen evolution
Water molecules
Electrochemical CO₂ reduction
Ab initio calculations
NEB
Issue Date: 29-Sep-2021
Publisher: Institute of Chemical Research of Catalonia
Description: Ab initio molecular dynamics simulation (iteration 3) for the Au(111) 3sqrt3x3sqrt3 system with 2 Nd cations and 1 adsorbed CO2.
URI: https://iochem-bd.iciq.es/browse/handle/100/32152
Appears in Collections:Multivalent-cation-effect-CO2-H2O-reduction - DOI: 10.19061/iochem-bd-1-213



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/32152

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