Abstract
In 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.
Highlights
It is needless to say that global climate change, due to the emission of vast amounts of CO2 and other greenhouse gases from burning fossil fuels, is one of the main challenges mankind is facing today
In 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
This work reviews how molecular dynamics simulations can be employed in the study of the water splitting process in order to test and design materials empowering efficient photoelectrochemical systems
Summary
It is needless to say that global climate change, due to the emission of vast amounts of CO2 and other greenhouse gases from burning fossil fuels, is one of the main challenges mankind is facing today. The direct synthesis of hydrogen by photoelectrochemical water splitting is considered a promising technological pathway that overcomes the storage problem of our most abundant but strongly fluctuating energy source [1]. Since the seminal article of Fujishima and Honda [4] reporting unbiased dissociation of water into hydrogen and oxygen with the help of an illuminated TiO2 anode and a Pt cathode, photoelectrochemical (PEC) water splitting has become a main research field in photoelectrochemistry due to its great promise of the eco-friendly and renewable production of hydrogen as a practically inexhaustible source of energy [5,6,7,8,9,10,11,12,13,14,15,16,17,18,19]. “Conclusion,” summarizes the main results and discusses the existing research gaps in the application of molecular dynamics to water splitting
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