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Title: Electron affinity of liquid water

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [3]
+ Show Author Affiliations
  1. Univ. of Chicago, IL (United States). Institute for Molecular Engineering
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Chicago, IL (United States). Institute for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  4. Univ. of California, San Diego, CA (United States). Department of Chemistry and Biochemistry, Materials Science and Engineering, San Diego Supercomputer Center
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Midwest Integrated Center for Computational Materials (MICCoM); Natural Sciences and Engineering Research Council of Canada (NSERC); National Science Foundation (NSF)
OSTI Identifier:
1419951
Alternate Identifier(s):
OSTI ID: 1474381
Report Number(s):
LLNL-JRNL-741446
Journal ID: ISSN 2041-1723; 141521
Grant/Contract Number:  
AC02-06CH11357; AC52-07NA27344; CHE-1453204; ACI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry

Citation Formats

Gaiduk, Alex P., Pham, Tuan Anh, Govoni, Marco, Paesani, Francesco, and Galli, Giulia. Electron affinity of liquid water. United States: N. p., 2018. Web. doi:10.1038/s41467-017-02673-z.
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Gaiduk, Alex P., Pham, Tuan Anh, Govoni, Marco, Paesani, Francesco, & Galli, Giulia. Electron affinity of liquid water. United States. https://doi.org/10.1038/s41467-017-02673-z
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Gaiduk, Alex P., Pham, Tuan Anh, Govoni, Marco, Paesani, Francesco, and Galli, Giulia. Tue . "Electron affinity of liquid water". United States. https://doi.org/10.1038/s41467-017-02673-z. https://www.osti.gov/servlets/purl/1419951.
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@article{osti_1419951,
title = {Electron affinity of liquid water},
author = {Gaiduk, Alex P. and Pham, Tuan Anh and Govoni, Marco and Paesani, Francesco and Galli, Giulia},
abstractNote = {},
doi = {10.1038/s41467-017-02673-z},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {Tue Jan 16 00:00:00 EST 2018},
month = {Tue Jan 16 00:00:00 EST 2018}
}
Copy to clipboard
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https://doi.org/10.1038/s41467-017-02673-z
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Genuine binding energy of the hydrated electron
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Photoelectron emission spectroscopy of liquid water
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Photoelectron spectroscopy of hydrated electrons
journal, June 2010

A Simple ab Initio Model for the Hydrated Electron That Matches Experiment
journal, August 2015

  • Kumar, Anil; Walker, Jonathan A.; Bartels, David M.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 34
  • DOI: 10.1021/acs.jpca.5b04721

Trapped Electrons at the Amorphous Solid Water/Vacuum Interface as Possible Reactants in a Water Splitting Reaction
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Electronic Levels of Excess Electrons in Liquid Water
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Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics
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  • Marsalek, Ondrej; Uhlig, Frank; VandeVondele, Joost
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Will Solar-Driven Water-Splitting Devices See the Light of Day?
journal, September 2013

  • McKone, James R.; Lewis, Nathan S.; Gray, Harry B.
  • Chemistry of Materials, Vol. 26, Issue 1
  • DOI: 10.1021/cm4021518

Precursors of Solvated Electrons in Radiobiological Physics and Chemistry
journal, June 2012

  • Alizadeh, Elahe; Sanche, Léon
  • Chemical Reviews, Vol. 112, Issue 11
  • DOI: 10.1021/cr300063r

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network
journal, August 2013

  • Wan, Quan; Spanu, Leonardo; Galli, Giulia A.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct4005307

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

  • Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400863t

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
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  • Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5004115

Enthalpy and entropy of formation of the hydrated electron
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  • Schwarz, Harold A.
  • The Journal of Physical Chemistry, Vol. 95, Issue 17
  • DOI: 10.1021/j100170a058

Polarization-Bound Quasi-Continuum States Are Responsible for the “Blue Tail” in the Optical Absorption Spectrum of the Aqueous Electron
journal, July 2010

  • Jacobson, Leif D.; Herbert, John M.
  • Journal of the American Chemical Society, Vol. 132, Issue 29
  • DOI: 10.1021/ja1042484

Photoelectron Spectra of Aqueous Solutions from First Principles
journal, May 2016

  • Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert
  • Journal of the American Chemical Society, Vol. 138, Issue 22
  • DOI: 10.1021/jacs.6b00225

Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004

  • Winter, B.; Weber, R.; Widdra, W.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 14
  • DOI: 10.1021/jp030263q

Unraveling the Complex Nature of the Hydrated Electron
journal, September 2012

  • Uhlig, Frank; Marsalek, Ondrej; Jungwirth, Pavel
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 20
  • DOI: 10.1021/jz301449f

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
journal, November 2012

  • Adriaanse, Christopher; Cheng, Jun; Chau, Vincent
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 23
  • DOI: 10.1021/jz3015293

Solvated electrons in the upper atmosphere
journal, December 1981

Photo-illuminated diamond as a solid-state source of solvated electrons in water for nitrogen reduction
journal, June 2013

  • Zhu, Di; Zhang, Linghong; Ruther, Rose E.
  • Nature Materials, Vol. 12, Issue 9
  • DOI: 10.1038/nmat3696

Modelling heterogeneous interfaces for solar water splitting
journal, January 2017

  • Pham, Tuan Anh; Ping, Yuan; Galli, Giulia
  • Nature Materials, Vol. 16, Issue 4
  • DOI: 10.1038/nmat4803

On the nature and signatures of the solvated electron in water
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Excitation-energy dependence of the mechanism for two-photon ionization of liquid H2O and D2O from 8.3to12.4eV
journal, July 2006

  • Elles, Christopher G.; Jailaubekov, Askat E.; Crowell, Robert A.
  • The Journal of Chemical Physics, Vol. 125, Issue 4
  • DOI: 10.1063/1.2217738

Electronic structure of liquid water from polarization-dependent two-photon absorption spectroscopy
journal, February 2009

  • Elles, Christopher G.; Rivera, Christopher A.; Zhang, Yuyuan
  • The Journal of Chemical Physics, Vol. 130, Issue 8
  • DOI: 10.1063/1.3078336

Quantum simulation study of the hydrated electron
journal, March 1987

  • Schnitker, Jürgen; Rossky, Peter J.
  • The Journal of Chemical Physics, Vol. 86, Issue 6
  • DOI: 10.1063/1.452003

Excess electron transport in water
journal, December 1990

  • Barnett, R. N.; Landman, Uzi; Nitzan, Abraham
  • The Journal of Chemical Physics, Vol. 93, Issue 11
  • DOI: 10.1063/1.459297

Using cluster studies to approach the electronic structure of bulk water: Reassessing the vacuum level, conduction band edge, and band gap of water
journal, October 1997

  • Coe, James V.; Earhart, Alan D.; Cohen, Michael H.
  • The Journal of Chemical Physics, Vol. 107, Issue 16
  • DOI: 10.1063/1.474271

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Photoelectron spectroscopy of aqueous solutions: Streaming potentials of NaX (X = Cl, Br, and I) solutions and electron binding energies of liquid water and X −
journal, May 2014

  • Kurahashi, Naoya; Karashima, Shutaro; Tang, Ying
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4871877

The ionization potential of aqueous hydroxide computed using many-body perturbation theory
journal, July 2014

  • Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4887259

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015

  • Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927325

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Theoretical study of band offsets at semiconductor interfaces
journal, May 1987

First-Principles Molecular-Dynamics Simulations of a Hydrated Electron in Normal and Supercritical Water
journal, June 2003

Genuine binding energy of the hydrated electron
journal, April 2017

  • Luckhaus, David; Yamamoto, Yo-ichi; Suzuki, Toshinori
  • Science Advances, Vol. 3, Issue 4
  • DOI: 10.1126/sciadv.1603224

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface
journal, January 2004

Électrons en excès dans les milieux polaires homogènes et hétérogènes
journal, January 1996

  • Bernas, Annette; Ferradini, Christiane; Jay-Gerin, Jean-Paul
  • Canadian Journal of Chemistry, Vol. 74, Issue 1
  • DOI: 10.1139/v96-001

The Hydrated Electron
journal, May 2017

Instantaneous Liquid Interfaces
text, January 2009

Large scale GW calculations
preprint, January 2015

The electronic structure of liquid water within density functional theory
text, January 2005

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    Works referencing / citing this record:

    Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
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    • Angewandte Chemie International Edition, Vol. 58, Issue 12
    • DOI: 10.1002/anie.201814053

    The Reactions of Carbon Monoxide with Silyl and Silenyl Lithium - Synthesis and Isolation of the First Stable Tetra-Silyl Di-Ketyl Biradical and 1-Silaallenolate Lithium
    journal, November 2019

    • Kratish, Yosi; Pinchuk, Daniel; Kaushansky, Alexander
    • Angewandte Chemie International Edition, Vol. 58, Issue 52
    • DOI: 10.1002/anie.201910336

    Tailoring of Double‐Walled Carbon Nanotubes for Formaldehyde Sensing through Encapsulation of Selected Materials
    journal, August 2019

    • Chimowa, George; Yang, Lin; Lonchambon, Pierre
    • physica status solidi (a), Vol. 216, Issue 20
    • DOI: 10.1002/pssa.201900279

    Ab initio simulations of liquid electrolytes for energy conversion and storage
    journal, October 2018

    • Pham, Tuan Anh
    • International Journal of Quantum Chemistry, Vol. 119, Issue 1
    • DOI: 10.1002/qua.25795

    Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
    journal, October 2018

    • Tölle, Johannes; Severo Pereira Gomes, André; Ramos, Pablo
    • International Journal of Quantum Chemistry, Vol. 119, Issue 1
    • DOI: 10.1002/qua.25801

    Extreme–ultraviolet high–harmonic generation in liquids
    journal, September 2018

    Probing the band gap of liquid ammonia with femtosecond multiphoton ionization spectroscopy
    journal, January 2018

    • Vogler, Tim; Vöhringer, Peter
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 40
    • DOI: 10.1039/c8cp05030a

    Structure of the aqueous electron
    journal, January 2019

    • Herbert, John M.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 37
    • DOI: 10.1039/c9cp04222a

    The radiation chemistry of focused electron-beam induced etching of copper in liquids
    journal, January 2019

    • Lami, Sarah K.; Smith, Gabriel; Cao, Eric
    • Nanoscale, Vol. 11, Issue 24
    • DOI: 10.1039/c9nr01857c

    Ultrafast photoelectron spectroscopy of aqueous solutions
    journal, September 2019

    • Suzuki, Toshinori
    • The Journal of Chemical Physics, Vol. 151, Issue 9
    • DOI: 10.1063/1.5098402

    Spontaneous generation of hydrogen peroxide from aqueous microdroplets
    journal, August 2019

    • Lee, Jae Kyoo; Walker, Katherine L.; Han, Hyun Soo
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 39
    • DOI: 10.1073/pnas.1911883116

    Chemical accuracy in modeling halide ion hydration from many-body representations
    journal, January 2019

    Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory
    journal, December 2018

    Angle-Resolved Electron Scattering from H 2 O near 0°
    journal, July 2019

    Low-Energy Electron Escape from Liquid Interfaces: Charge and Quantum Effects
    journal, January 2020

    Dielectric-dependent hybrid functionals for heterogeneous materials
    journal, July 2019

    Binding energy of solvated electrons and retrieval of true UV photoelectron spectra of liquids
    journal, August 2019

    • Nishitani, Junichi; Yamamoto, Yo-ichi; West, Christopher W.
    • Science Advances, Vol. 5, Issue 8
    • DOI: 10.1126/sciadv.aaw6896

    Lump, lumpoff and rogue waves for a (2 + 1)-dimensional reduced Yu-Toda-Sasa-Fukuyama equation in a lattice or liquid
    journal, November 2019

    Reaction of Electrons with DNA: Radiation Damage to Radiosensitization
    journal, August 2019

    • Kumar, Anil; Becker, David; Adhikary, Amitava
    • International Journal of Molecular Sciences, Vol. 20, Issue 16
    • DOI: 10.3390/ijms20163998

    Low-Energy Electron Escape from Liquid Interfaces: Charge and Quantum Effects
    text, January 2020

    Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
    text, January 2019

    • Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V.
    • Wiley-VCH Verlag
    • DOI: 10.5167/uzh-176982

    Extreme-ultraviolet high-harmonic generation in liquids
    text, January 2018

    Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
    text, January 2019

    Dielectric dependent hybrid functionals for heterogeneous materials
    text, January 2019

    Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory
    journal, February 2019

    • Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V.
    • Angewandte Chemie International Edition, Vol. 58, Issue 12
    • DOI: 10.1002/anie.201814053

    Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet
    journal, January 2019

    • Buttersack, Tillmann; Mason, Philip E.; McMullen, Ryan S.
    • Journal of the American Chemical Society, Vol. 141, Issue 5
    • DOI: 10.1021/jacs.8b10942

    Production of hydrogen peroxide enabled by microdroplets
    journal, September 2019

    • Zhu, Chongqin; Francisco, Joseph S.
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 39
    • DOI: 10.1073/pnas.1913311116

    Reaction of Electrons with DNA: Radiation Damage to Radiosensitization
    journal, August 2019

    • Kumar, Anil; Becker, David; Adhikary, Amitava
    • International Journal of Molecular Sciences, Vol. 20, Issue 16
    • DOI: 10.3390/ijms20163998
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