Book chapter
Effect of Competitive Adsorption at the Interface between Aqueous Electrolyte and Solid Electrode
Catalysis Theory Center, Department of Physics, Technical University of Denmark1
Department of Physics, Technical University of Denmark2
Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark3
Department of Energy Conversion and Storage, Technical University of Denmark4
At aqueous electrolyte-solid interfaces water molecules often need to be displaced to allow room for non-water adsorbates (molecules and ions) to access the solid surface. The displacement of water molecules requires an energy cost, which weakens the adsorption strength of non-water adsorbates. Such a process is referred to as competitive adsorption, and it is often overlooked in computational modeling, especially when static models are used to approximate the liquid water.
Ab initio molecular dynamics simulations accurately describe the dynamic nature of liquid water and capture the competitive adsorption effect but require a significantly higher computational cost. We discuss how one can use molecular dynamics to study aqueous electrolyte-solid interfaces and ways in which a simple approximation can be developed to estimate the molecular dynamics simulation results.
We highlight some of the interesting studies on competitive adsorption such as its dependency on electrostatic potential. There are only limited computational studies that sufficiently account for the competitive adsorption process. However, the number is expected to rise as there is an increasing effort to describe electrochemical reaction processes accurately.
Language: | English |
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Publisher: | American Chemical Society |
Year: | 2019 |
Pages: | 225-238 |
Journal subtitle: | Modeling of Photophysics and Photochemistry at Interfaces |
ISBN: | 0841235538 , 0841235546 , 9780841235533 and 9780841235540 |
Types: | Book chapter |
DOI: | 10.1021/bk-2019-1331.ch010 |
ORCIDs: | Chang, Jin Hyun |