Get 20M+ Full-Text Papers For Less Than $1.50/day. Subscribe now for You or Your Team.

Learn More →

The Operando Optical Spectrum of Hematite during Water Splitting through a GW-BSE Calculation.

The Operando Optical Spectrum of Hematite during Water Splitting through a GW-BSE Calculation. Hematite is a possible photoanode for photoelectrochemical cells (PECs) that is widely studied using density functional theory (DFT). In this paper we perform more accurate calculations of the absorption spectrum of hematite using the one-shot Green's function (G0W0) and Bethe-Salpeter equation (BSE) methods, which take excited states into account and compare the spectrum to experimental data. We found a match between our calculations and the observed absorption spectra in peak locations. Furthermore, there is anisotropy of the absorption spectra that is concurrent with the crystal structure. We also calculated the absorption spectrum of hematite intermediates during catalysis of the oxygen evolution reaction to better understand which intermediate is dominant during the reaction and the contribution of excited states to catalysis. The *O intermediate was found to be the most optically and chemically dominant species during catalysis. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Chemical Theory and Computation Pubmed

The Operando Optical Spectrum of Hematite during Water Splitting through a GW-BSE Calculation.

Journal of Chemical Theory and Computation , Volume 16 (8): 8 – Aug 14, 2020

The Operando Optical Spectrum of Hematite during Water Splitting through a GW-BSE Calculation.


Abstract

Hematite is a possible photoanode for photoelectrochemical cells (PECs) that is widely studied using density functional theory (DFT). In this paper we perform more accurate calculations of the absorption spectrum of hematite using the one-shot Green's function (G0W0) and Bethe-Salpeter equation (BSE) methods, which take excited states into account and compare the spectrum to experimental data. We found a match between our calculations and the observed absorption spectra in peak locations. Furthermore, there is anisotropy of the absorption spectra that is concurrent with the crystal structure. We also calculated the absorption spectrum of hematite intermediates during catalysis of the oxygen evolution reaction to better understand which intermediate is dominant during the reaction and the contribution of excited states to catalysis. The *O intermediate was found to be the most optically and chemically dominant species during catalysis.

Loading next page...
 
/lp/pubmed/the-operando-optical-spectrum-of-hematite-during-water-splitting-9rnVfaEDP0

References

References for this paper are not available at this time. We will be adding them shortly, thank you for your patience.

ISSN
1549-9618
eISSN
1549-9626
DOI
10.1021/acs.jctc.9b00595
pmid
32603108

Abstract

Hematite is a possible photoanode for photoelectrochemical cells (PECs) that is widely studied using density functional theory (DFT). In this paper we perform more accurate calculations of the absorption spectrum of hematite using the one-shot Green's function (G0W0) and Bethe-Salpeter equation (BSE) methods, which take excited states into account and compare the spectrum to experimental data. We found a match between our calculations and the observed absorption spectra in peak locations. Furthermore, there is anisotropy of the absorption spectra that is concurrent with the crystal structure. We also calculated the absorption spectrum of hematite intermediates during catalysis of the oxygen evolution reaction to better understand which intermediate is dominant during the reaction and the contribution of excited states to catalysis. The *O intermediate was found to be the most optically and chemically dominant species during catalysis.

Journal

Journal of Chemical Theory and ComputationPubmed

Published: Aug 14, 2020

There are no references for this article.