Solar Water Splitting Using Semiconductor Systems

Rovelli, Lorenzo; Thampi, K. Ravindranathan

doi:10.1201/b17552-2

Cited by 2 publications

(2 citation statements)

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“…In addition, other limiting factors-such as the efficiency of the photo-dissociation process [55], the availability of natural light of suitable wavelengths to initiate the dissociation process, and the lack of clear development pathways for making photoelectrochemical (PEC) solar cells cheaper and more effective-can in fact decrease PEC solar cells' cost-effectiveness for large-scale applications. In terms of PEC solar cells, there are meaningful properties that should be considered since the mechanism of PEC dissociation is dependent on not just the material constituting the solar cell, but also the nature and features of the interface between water and the solar cell material [56]. As previously mentioned, electron/hole kinetics are also very important here, since they need to be favorable for the water splitting reactions.…”

Section: Pec Water Splittingmentioning

confidence: 99%

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

2022

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The grand challenges in renewable energy lie in our ability to comprehend efficient energy conversion systems, together with dealing with the problem of intermittency via scalable energy storage systems. Relatively little progress has been made on this at grid scale and two overriding challenges still need to be addressed: (i) limiting damage to the environment and (ii) the question of environmentally friendly energy conversion. The present review focuses on a novel route for producing hydrogen, the ultimate clean fuel, from the Sun, and renewable energy source. Hydrogen can be produced by light-driven photoelectrochemical (PEC) water splitting, but it is very inefficient; rather, we focus here on how electric fields can be applied to metal oxide/water systems in tailoring the interplay with their intrinsic electric fields, and in how this can alter and boost PEC activity, drawing both on experiment and non-equilibrium molecular simulation.

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Section: Pec Water Splittingmentioning

confidence: 99%

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

2022

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“…The application of explicit external applied electric fields to boost the light-driven photoelectrochemical water splitting is still rather limited in the literature, although notable work has been performed . Clearly, the use of ab initio MD (AIMD) in conceptualizing the modus operandi ascribed to the application of external electric fields enhancing water splitting is paramount to this study and as such is depicted in Figure , which posits that under light irradiation and within an appropriate frequency range (where the band gap is exceeded by the photon) an electron is promoted to the conduction band, thus creating an electron–hole pair. In most metal oxide–water interfaces, there exists hydroxylation due to the (partial) chemical adsorption of the water (also “in the dark”) for considering hematite and titania, − while a water molecules becomes “strained” as it breaks up due to the hydroxylation of a bridging atom at the hematite iron oxide surface.…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe₂O₃–Hematite/Water Interfaces in an External Electric Field

Ajide,

English

2023

J. Phys. Chem. C

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In the exploration of the optimal material for achieving the photoelectrochemical dissociation of water into hydrogen, hematite (α-Fe 2 O 3 ) emerges as a highly promising candidate for proof-of-concept demonstrations. Recent studies suggest that the concurrent application of external electric fields could enhance the photoelectrochemical (PEC) process. To delve into this, we conducted nonequilibrium ab initio molecular dynamics (NE-AIMD) simulations in this study, focusing on hematite–water interfaces at room temperature under progressively stronger electric fields. Our findings reveal intriguing evidence of water molecule adsorption and dissociation, as evidenced by an analysis of the structural properties of the hydrated layered surface of the hematite–water interface. Additionally, we scrutinized intermolecular structures using radial distribution functions (RDFs) to explore the interaction between the hematite slab and water. Notably, the presence of a Grotthuss hopping mechanism became apparent as the electric field strength increased. A comprehensive discussion based on intramolecular geometry highlighted aspects such as hydrogen-bond lengths, H-bond angles, average H-bond numbers, and the observed correlation existing among the hydrogen-bond strength, bond-dissociation energy, and H-bond lifetime. Furthermore, we assessed the impact of electric fields on the librational, bending, and stretching modes of hydrogen atoms in water by calculating the vibrational density of states (VDOS). This analysis revealed distinct field effects for the three characteristic band modes, both in the bulk region and at the hematite–water interface. We also evaluated the charge density of active elements at the aqueous hematite surface, delving into field-induced electronic charge-density variations through the Hirshfeld charge density analysis of atomic elements. Throughout this work, we drew clear distinctions between parallel and antiparallel field alignments at the hematite–water interface, aiming to elucidate crucial differences in local behavior for each surface direction of the hematite–water interface.

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Solar Water Splitting Using Semiconductor Systems

Cited by 2 publications

References 261 publications

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe₂O₃–Hematite/Water Interfaces in an External Electric Field

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Solar Water Splitting Using Semiconductor Systems

Cited by 2 publications

References 261 publications

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook

Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe2O3–Hematite/Water Interfaces in an External Electric Field

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Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe₂O₃–Hematite/Water Interfaces in an External Electric Field