Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate 
from First Principles

Opalka, D.; Pham, T.; Sprik, M.; Galli, G.

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Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles

Opalka, D., Pham, T., Sprik, M., & Galli, G. (2015). Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles. The Journal of Physical Chemistry B, 119(30), 9651-9660.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000E-CD1E-B Version Permalink: https://hdl.handle.net/21.11116/0000-000E-CD1F-A

Genre: Journal Article

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Opalka, D.¹, Author
Pham, T., Author
Sprik, M., Author
Galli, G., Author

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1Max Planck Society, ou_persistent13

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Abstract: Electronic energy level's in phenol and phenolate solutions have been computed using density functional theory and many-body perturbation theory. The valence and conduction bands of the solvent and the ionization energies of the solutes have been aligned with respect to the vacuum level based on the concept of a computational standard hydrogen electrode. We have found significant quantitative differences between the generalized-gradient approximation, calculations with the HSE hybrid functional, and many-body perturbation theory in the G(0)W(0) approximation. For phenol, two ionization energies below the photoionization threshold of bulk water have been assigned in the spectrum of Kohn-Sham eigenvalues of the solution. Deprotonation to phenolate was found to lift a third occupied energy level above the valence band maximum of the solvent which is characterized by an electronic lone pair at the hydroxyl group. The second and third ionization energies of phenolate were found to be very similar and explain the intensity pattern observed in recent experiments using liquid-microjet photoemission spectroscopy.

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Language(s): eng - English

Dates: Date issued: 2015

Publication Status: Issued

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Rev. Type: Internal

Identifiers: eDoc: 713701
ISI: 000359031400017

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Title: The Journal of Physical Chemistry B

Source Genre: Journal

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Pages: - Volume / Issue: 119 (30) Sequence Number: - Start / End Page: 9651 - 9660 Identifier: ISSN: 1520-6106