Issue 2, 2024

Simulations for charge transfer and photocurrent calculations using hematite for green hydrogen production

Abstract

Hydrogen is an important material for today's economy and a possible clean fuel. “Blue” and “green” hydrogen production rely on catalysts to either convert carbon monoxide into carbon dioxide via the water–gas shift reaction (WGSR) or generate hydrogen with no carbon involved by water splitting. Hematite is a possible catalyst for both reactions, but some limits prevent it from being used commercially. By using a wave propagation simulator, we examined the charge transfer mechanism of hematite during catalysis and found that the *O intermediate has the slowest transfer rate. We were also able to utilize the charge transfer simulation to calculate the probability of a charge to reach the surface, which is essential for generating photocurrent. Using these probabilities and a previously built kinetic Monte Carlo simulation, we were able to simulate JV curves with a good match to experiments.

Graphical abstract: Simulations for charge transfer and photocurrent calculations using hematite for green hydrogen production

Supplementary files

Article information

Article type
Paper
Submitted
01 Aug 2023
Accepted
26 Dec 2023
First published
27 Dec 2023
This article is Open Access
Creative Commons BY-NC license

Energy Adv., 2024,3, 451-458

Simulations for charge transfer and photocurrent calculations using hematite for green hydrogen production

N. Snir and M. Caspary Toroker, Energy Adv., 2024, 3, 451 DOI: 10.1039/D3YA00366C

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