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The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.
  • 2018-01-26 15:05:10
  • Article ID: 688568

Scientists Get Better Numbers on What Happens When Electrons Get Wet

  • Credit: Peter Allen/Institute for Molecular Engineering

    A new study paints a more accurate picture of how electrons behave after striking water, and how quickly they’re snatched up in chemical reactions.

There’s a particular set of chemical reactions that governs many of the processes around us—everything from bridges corroding in water to your breakfast breaking down in your gut. One crucial part of that reaction involves electrons striking water, and despite how commonplace this reaction is, scientists still have to use ballpark numbers for certain parts of the equation when they use computers to model them.

An article published in Nature Communications on Jan. 16 offers a new and better set of numbers from researchers at the University of Chicago, Argonne and Lawrence Livermore National Laboratories, and the University of California-San Diego. By improving computer models, these numbers may eventually help scientists and engineers create better ways to split water for hydrogen fuel and other chemical processes.

When an electron is injected into water, the liquid captures it. The energy gain due to this process is called the electron affinity of water, and it’s key to understanding and modeling processes such as those occurring in photoelectrochemical cells to split water to generate oxygen and hydrogen, according to Alex Gaiduk, a postdoctoral fellow at UChicago and the lead author of the study.

Until now, scientists faced technical challenges while experimentally measuring the electron affinity of water, said coauthor Giulia Galli, the Liew Family Professor at the Institute for Molecular Engineering at the University of Chicago and senior scientist at Argonne.

“Most of the results quoted in the literature as experimental numbers are actually values obtained by combining some measured quantities with crude theoretical estimates," Galli said.

New measurements

Accurate theoretical measurements have been out of reach for some time due to the difficulty and high computational cost of simulating the interactions of electrons with water, said University of California-San Diego Professor Francesco Paesani, a co-author of the study who has spent years developing an accurate potential for the modeling of liquid water. But through a combination of Paesani’s models, Galli’s group’s theoretical methods and software and Argonne’s supercomputer, they arrived at a new and surprising conclusion.

Fundamentally, the researchers sought to understand whether the liquid binds the electron right away. This determines whether the electron can eventually participate in chemical reactions as it hangs out in the liquid.

According to the results, the electron is bound, but its binding energy is much smaller than previously believed. This prompted the researchers to revisit a number of well-accepted data and models for the electron affinity of water.

"We found large differences between the affinity at the surface and in the bulk liquid. We also found values rather different from those accepted in the literature, which prompted us to revisit the full energy diagram of an electron in water," said Lawrence Livermore National Laboratory scientist and coauthor T.A. Pham.

This finding has important consequences both for the fundamental understanding of the properties of water, as well as for understanding a type of reaction called reduction/oxidation reactions in aqueous solutions. These reactions are widespread in chemistry and biology, including how cells break down food for energy and how objects corrode in water.

Particularly, the information about the energy levels of water is often used during the computational screening of materials for photoelectrochemical cells to break apart water to produce hydrogen as fuel. Having a reliable estimate of the water electron affinity will lead to more robust and reliable computational protocols and better computational screening, the researchers said.

The methods for excited states used in this study were developed over the years by Galli and her co-workers, within collaborations involving Pham and Marco Govoni from Argonne. The study also used supercomputing resources at Argonne.

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Researchers Generate Electricity and Hydrogen from Live Bacteria

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Department of Energy Selects 84 Scientists to Receive Early Career Research Program Funding

The Department of Energy (DOE) has selected 84 scientists from across the nation - including 30 from DOE's national laboratories and 54 from U.S. universities - to receive significant funding for research as part of the DOE Office of Science's Early Career Research Program.

Three Argonne Scientists Receive DOE Early Career Awards

Three Argonne researchers have earned the DOE's 2018 Early Career Research Program awards.

Four SLAC Scientists Awarded Prestigious DOE Early Career Research Grants

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PPPL Physicists Aim to Unlock Mysteries of Fusion with Early Career Research Awards

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6 Berkeley Lab Researchers Receive DOE Early Career Research Awards

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Stony Brook's AERTC Selected for Leadership Role in Nationwide Consortium on Offshore Wind Industry

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Professor Emily Liu Receives $1.8 Million DoE Award for Solar Power Systems Research

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Vasilis Fthenakis Receives IEEE's William R. Cherry Award

UPTON, NY; Vasilis Fthenakis, a Senior Scientist Emeritus at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory and Founder and Director of the Center for Life Cycle Analysis at Columbia University, will receive the 2018 William R. Cherry Award from the Institute of Electrical & Electronics Engineers (IEEE).

New PPPL director Steve Cowley is honored with knighthood by Queen Elizabeth II

Steven Cowley, newly named director of the U.S. Department of Energy's (DOE) Princeton Plasma Physics Laboratory (PPPL) effective July 1, has received a knighthood from Queen Elizabeth "for services to science and the development of nuclear fusion."


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Is Nature Exclusively Left Handed? Using Chilled Atoms to Find Out

Elegant techniques of trapping and polarizing atoms open vistas for beta-decay tests of fundamental symmetries, key to understanding the most basic forces and particles constituting our universe.

As Future Batteries, Hybrid Supercapacitors Are Super-Charged

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New Tech Uses Isomeric Beams to Study How and Where the Galaxy Makes One of Its Most Common Elements

A new measurement using a beam of aluminum-26 prepared in a metastable state allows researchers to better understand the creation of the elements in our galaxy.

Simulations of Magnetically Confined Plasmas Reveal a Self-Regulating Stabilizing Mechanism

A mysterious mechanism that prevents instabilities may be similar to the process that maintains the Earth's magnetic field.

Seeing All the Colors of the Plasma Wind

2-D velocity imaging helps fusion researchers understand the role of ion winds (aka flows) in the boundary of tokamak plasmas.

Renewable Solvents Derived From Lignin Lowers Waste in Biofuel Production

New class of solvents breaks down plant biomass into sugars for biofuels and bioproducts in a closed-loop biorefinery concept.

Scientists Studying Nuclear Spin Make a Surprising Discovery

The size of a nucleus appears to influence the direction of certain particles emitted from collisions with spinning protons.


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