% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@PHDTHESIS{Cheong:1028357,
      author       = {Cheong, Oskar},
      title        = {{C}omputational {I}nvestigation of {S}olvation {P}henomena
                      at {M}etal-{E}lectrolyte {I}nterfaces},
      volume       = {631},
      school       = {RWTH Aachen University},
      type         = {Dissertation},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2024-04538},
      isbn         = {978-3-95806-759-2},
      series       = {Schriften des Forschungszentrums Jülich Reihe Energie $\&$
                      Umwelt / Energy $\&$ Environment},
      pages        = {xvii, 142},
      year         = {2024},
      note         = {Dissertation, RWTH Aachen University, 2024},
      abstract     = {The interplay between metal catalyst surfaces and its
                      surrounding solvent environment has a considerable impact on
                      interfacial electrochemical processes, affecting both
                      activity and selectivity of electrochemical reactions, e.g.,
                      the carbon dioxide (CO2) reduction reaction. While atomistic
                      simulations are useful to gain advanced insight into the
                      metal-electrolyte interface, many challenging problems exist
                      for a realistic, computational description of the complex
                      electrochemical interface. Especially, a computationally
                      feasible scheme for description of solvation effects at the
                      metal-electrolyte interface has yet to be established. This
                      thesis explores several computational improvements that
                      enable accounting for solvation effects when modelling a
                      metal-electrolyte interface. The first part of the thesis
                      focuses on testing the ability of a classical molecular
                      dynamics (CMD) simulation approach based on the interface
                      force field (IFF) to efficiently model water structures on
                      metal surfaces, using the lead (Pb) surface as a test case.
                      While ab initiomolecular dynamics (AIMD) calculations are
                      considered to be more accurate than CMD calculations, the
                      latter allows for exploration of much longer time- and
                      lengthscales, which results in better equilibrated water
                      structures. This work demonstratesthe potential of using
                      IFF-based CMD simulations for statistically complete
                      sampling water structures on metal surfaces. In the second
                      part of the thesis the impact of different solvation models
                      on the CO2 reduction reaction on both silver (Ag) and lead
                      (Pb) catalysts towards formic acid (HCOOH) and carbon
                      monoxide (CO) products are investigated. The systematic
                      analysis indicates that accounting for explicit solvation
                      has a crucial impact on the CO2 reduction reaction,
                      correctly predicting primary products on both metal
                      catalysts, which was not achieved by simplified computation
                      assuming vacuum environment. Furthermore, the performance of
                      implicit, explicit and hybrid solvation schemes are
                      discussed in that subproject.},
      cin          = {IEK-13},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)11},
      urn          = {urn:nbn:de:0001-20240724104044222-8032640-0},
      doi          = {10.34734/FZJ-2024-04538},
      url          = {https://juser.fz-juelich.de/record/1028357},
}