Theory, Experiment and Computer Simulation of the Electrostatic Potential at Crystal/Electrolyte Interfaces

Zarzycki, Piotr and Rosso, Kevin M. and Chatman, Shawn and Preočanin, Tajana and Kallay, Nikola and Piasecki, Wojciech (2010) Theory, Experiment and Computer Simulation of the Electrostatic Potential at Crystal/Electrolyte Interfaces. Croatica Chemica Acta, 83 (4). pp. 457-474. ISSN 0011-1643

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In this feature article we discuss recent advances and challenges in measuring, analyzing and interpreting the electrostatic potential development at crystal/electrolyte interfaces. We highlight progress toward fundamental understanding of historically difficult aspects, including point of zero potential estimation for single faces of single crystals, the non-equilibrium pH titration hysteresis loop, and the origin of nonlinearities in the titration response. It has been already reported that the electrostatic potential is strongly affected by many second order type phenomena such as: surface heterogeneity, (sub)surface transformations, charge transfer reactions, and additional potential jumps at crystal face edges and/or Schottky barriers. Single-crystal electrode potentials seem particularly sensitive to these phenomena, which makes interpretation of experimental observations complicated. We hope that recent theory developments in our research group including an analytical model of titration hysteresis, a perturbative surface potential expansion, and a new surface complexation model that incorporates charge transfer processes will help experimental data analysis, and provide unique insights into the electrostatic response of nonpolarizable single-crystal electrodes.

Item Type: Article
Keywords: single-crystal electrode, surface potential, Nernst potential, computer simulations, electron transfer, metal oxide
Date: 2010
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Faculty of Science > Department of Chemistry
Publisher: Hrvatsko kemijsko društvo
Related URLs:
Depositing User: mag. bibl. Ana Šafran
Date Deposited: 09 May 2014 10:56
Last Modified: 09 May 2014 10:56

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