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  4. A review of recent developments in molecular dynamics simulations of the photoelectrochemical water splitting process
 
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2021
Journal Article
Titel

A review of recent developments in molecular dynamics simulations of the photoelectrochemical water splitting process

Abstract
n this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as well as multiscale extensions combining classical MD with quantum chemical and continuum methods. Selected examples of MD investigations of various aqueous semiconductor interfaces with a special focus on TiO2 are discussed. Finally, we identify gaps in the current state-of-the-art where further developments will be needed for better utilization of MD techniques in the field of water splitting.
Author(s)
Goga, N.
Universitatea Politehnica din Bucuresti, Romania; University of Groningen, Netherlands
Mayrhofer, L.
Fraunhofer-Institut für Werkstoffmechanik IWM
Tranca, I.
Eindhoven University of Technology, Netherlands
Nedea, S.
Eindhoven University of Technology, Netherlands
Heijmans, K.
Eindhoven University of Technology, Netherlands
Ponnuchamy, V.
InnoRenew CoE, Izola, Slovenia; University of Primorska, Koper, Slovenia
Vasilateanu, A.
Universitatea Politehnica din Bucuresti, Romania
Zeitschrift
Catalysts
Project(s)
European Cooperation in Science and Technology initiative COST Action 18234Computational materials sciences for efficient water splitting with nanocrystals from abundant elements,
Funder
European Commission EC
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DOI
10.3390/catal11070807
Externer Link
Externer Link
Language
English
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Fraunhofer-Institut für Werkstoffmechanik IWM
Tags
  • Ab initio simulations...

  • Classical force field...

  • Molecular dynamics

  • Photo electrochemistr...

  • Water splitting

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