Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through <i>in Situ</i> Resonant X-ray Diffraction Combined with <i>ab Initio</i> Modeling



Grunder, Yvonne ORCID: 0000-0002-5295-0927, Lucas, Christopher A ORCID: 0000-0001-5743-3868, Thompson, Paul BJ ORCID: 0000-0002-9697-6141, Joly, Yves and Soldo-Olivier, Yvonne
(2022) Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through <i>in Situ</i> Resonant X-ray Diffraction Combined with <i>ab Initio</i> Modeling. The Journal of Physical Chemistry C, 126 (9). pp. 4612-4619.

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Abstract

Understanding the charge distribution and bonding mechanism at the polarized solid-liquid interface is a fundamental challenge in electrochemistry which impacts applications ranging from materials processing to renewable energy production. The applied potential, ions in solution, and the polarization of the interface all combine to alter the bond formation and the interfacial charge distribution; thus techniques must be developed to provide in situ characterization of the interface. Here we present a combination of in situ resonant surface X-ray diffraction studies and self-consistent DFT calculations to assess the charge distribution and bonding mechanism for the adsorption of bromide anions onto a single crystal Cu(001) electrode surface. A comparison between the experimental and modeled data gives detailed information about the charge distribution at the interface and the bonding of specific adsorbates, predicting a charge rearrangement rather than charging of the atoms involved and a surface dipole moment situated at the metal surface.

Item Type: Article
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 09 Mar 2022 10:40
Last Modified: 23 Feb 2023 02:30
DOI: 10.1021/acs.jpcc.1c09857
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3150423