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Chemists ID Catalytic 'Key' for Converting CO2 to Methanol

Results from experiments and computational modeling studies that definitively identify the "active site" of a catalyst commonly used for making methanol from CO2 will guide the design of improved catalysts for transforming this pollutant to useful chemicals.

Cryo-Electron Microscopy Achieves Unprecedented Resolution Using New Computational Methods

Cryo-electron microscopy (cryo-EM)--which enables the visualization of viruses, proteins, and other biological structures at the molecular level--is a critical tool used to advance biochemical knowledge. Now Berkeley Lab researchers have extended cryo-EM's impact further by developing a new computational algorithm instrumental in constructing a 3-D atomic-scale model of bacteriophage P22 for the first time.

New Study Maps Space Dust in 3-D

A new Berkeley Lab-led study provides detailed 3-D views of space dust in the Milky Way, which could help us understand the properties of this dust and how it affects views of distant objects.

Single-Angle Ptychography Allows 3D Imaging of Stressed Materials

Scientists have used a new X-ray diffraction technique called Bragg single-angle ptychography to get a clear picture of how planes of atoms shift and squeeze under stress.

New Feedback System Could Allow Greater Control Over Fusion Plasma

A physicist has created a new system that will let scientists control the energy and rotation of plasma in real time in a doughnut-shaped machine known as a tokamak.

Towards Super-Efficient, Ultra-Thin Silicon Solar Cells

Researchers from Ames Laboratory used supercomputers at NERSC to evaluate a novel approach for creating more energy-efficient ultra-thin crystalline silicon solar cells by optimizing nanophotonic light trapping.

Study IDs Link Between Sugar Signaling and Regulation of Oil Production in Plants

UPTON, NY--Even plants have to live on an energy budget. While they're known for converting solar energy into chemical energy in the form of sugars, plants have sophisticated biochemical mechanisms for regulating how they spend that energy. Making oils costs a lot. By exploring the details of this delicate energy balance, a group of scientists from the U.

High-Energy Electrons Probe Ultrafast Atomic Motion

A new technique synchronized high-energy electrons with an ultrafast laser pulse to probe how vibrational states of atoms change in time.

Rare Earth Recycling

A new energy-efficient separation of rare earth elements could provide a new domestic source of critical materials.

Two-Dimensional MXene Materials Get Their Close-Up

Researchers have long sought electrically conductive materials for economical energy-storage devices. Two-dimensional (2D) ceramics called MXenes are contenders.


Three SLAC Employees Awarded Lab's Highest Honor

At a March 7 ceremony, three employees of the Department of Energy's SLAC National Accelerator Laboratory were awarded the lab's highest honor ­- the SLAC Director's Award.

Dan Sinars Represents Sandia in First Energy Leadership Class

Dan Sinars, a senior manager in Sandia National Laboratories' pulsed power center, which built and operates the Z facility, is the sole representative from a nuclear weapons lab in a new Department of Energy leadership program that recently visited Sandia.

ORNL, HTS International Corporation to Collaborate on Manufacturing Research

HTS International Corporation and the Department of Energy's Oak Ridge National Laboratory have signed an agreement to explore potential collaborations in advanced manufacturing research.

Jefferson Lab Director Honored with Energy Secretary Award

Hugh Montgomery, director of the Department of Energy's Thomas Jefferson National Accelerator Facility (Jefferson Lab), was awarded The Secretary's Distinguished Service Award by the Secretary of Energy earlier this year.

New Projects to Make Geothermal Energy More Economically Attractive

Geothermal energy, a clean, renewable source of energy produced by the heat of the earth, provides about 6 percent of California's total power. That number could be much higher if associated costs were lower. Now scientists at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) have launched two California Energy Commission-funded projects aimed at making geothermal energy more cost-effective to deploy and operate.

Southern Research Project Advances Novel CO2 Utilization Strategy

The U.S. Department of Energy's Office of Fossil Energy has awarded Southern Research nearly $800,000 for a project that targets a more cost-efficient and environmentally friendly method of producing some of the most important chemicals used in manufacturing.

Harker School Wins 2017 SLAC Regional Science Bowl Competition

After losing its first match of the day to the defending champions, The Harker School's team won 10 consecutive rounds to claim victory in the annual SLAC Regional DOE Science Bowl on Saturday, Feb. 11.

Francis Alexander Named Deputy Director of Brookhaven Lab's Computational Science Initiative

Alexander brings extensive management and leadership experience in computational science research to the position.

Kalinin, Paranthaman Elected Materials Research Society Fellows

Two researchers at Oak Ridge National Laboratory, Sergei Kalinin and Mariappan Parans Paranthaman, have been elected fellows of the Materials Research Society.

Two PNNL Researchers Elected to Membership in the National Academy of Engineering

Two scientists at the Pacific Northwest National Laboratory will become members of the prestigious National Academy of Engineering.


High-Energy Electrons Probe Ultrafast Atomic Motion

A new technique synchronized high-energy electrons with an ultrafast laser pulse to probe how vibrational states of atoms change in time.

Rare Earth Recycling

A new energy-efficient separation of rare earth elements could provide a new domestic source of critical materials.

Modeling the "Flicker" of Gluons in Subatomic Smashups

A new model identifies a high degree of fluctuations in the glue-like particles that bind quarks within protons as essential to explaining proton structure.

Rare Nickel Atom Has "Doubly Magic" Structure

Supercomputing calculations confirm that rare nickel-78 has unusual structure, offering insights into supernovas.

Microbial Activity in the Subsurface Contributes to Greenhouse Gas Fluxes

Natural carbon dioxide production from deep subsurface soils contributes significantly to emissions, even in a semiarid floodplain.

Stretching a Metal Into an Insulator

Straining a thin film controllably allows tuning of the materials' magnetic, electronic, and catalytic properties, essential for new energy and electronic devices.

How Moisture Affects the Way Soil Microbes Breathe

Study models soil-pore features that hold or release carbon dioxide.

ARM Data Is for the Birds

Scientists use LIDAR and radar data to study bird migration patterns, thanks to the Atmospheric Radiation Measurement (ARM) Climate Research Facility.

The Future of Coastal Flooding

Better storm surge prediction capabilities could help reduce the impacts of extreme weather events, such as hurricanes.

Estimating Global Energy Use for Water-Related Processes

Scientists find that water-related energy consumption is increasing across the globe, with pronounced differences across regions and sectors.


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Water Leads to Chemical That Gunks Up Biofuels Production

Article ID: 622285

Released: 2014-08-20 14:00:00

Source Newsroom: Pacific Northwest National Laboratory

  • Credit: PNNL/Eric Francavilla

    Green gold: Derived from plants, bio-oil can be processed into gasoline, diesel or other typical petroleum products such as plastics.

RICHLAND, Wash. -- Trying to understand the chemistry that turns plant material into the same energy-rich gasoline and diesel we put in our vehicles, researchers have discovered that water in the conversion process helps form an impurity which, in turn, slows down key chemical reactions. The study, which was reported online at the Journal of the American Chemical Society, can help improve processes that produce biofuels from plants.

The study examines the conversion of bio-oil, produced from biomass such as wood chips or grasses, into transportation fuels. Researchers used computer simulations to explore what happens to a common bio-oil byproduct. Water, everywhere during biofuels production, turns the byproduct into an impurity that disrupts and blocks the reactions that lead to biofuels. The results apply not only to water but to related liquids in bio-oil such as alcohols and certain acids.

The study provides a thorough view of the byproduct phenol reacting with catalysts. Catalysts are what chemists use to speed up the reactions that convert plants into fuels, reactions that occurred deep in the Earth over millions of years and gave us the fossil fuels we use today.

"We are getting to the heart of the fundamentals of biofuels catalysis," said co-author Roger Rousseau, a scientist at the Department of Energy's Pacific Northwest National Laboratory. "The work tells us that the impurity is unavoidable and we need to make sure it does not build up enough to interfere. Although this is a very fundamental issue, it points out for us what types of things we can do to help extend the lifetime of the catalysts we are using to make bio-oil."

Grass To Gasoline

To make plant matter into products that come from petroleum -- gasoline and plastics -- biofuels chemists need to understand every step of the process. To make biofuels, researchers rapidly heat up plant matter in a process called pyrolysis. They then use catalysts to convert the pyrolysis oil into transportation fuels.

The chemistry that occurs leads to the production of precursors to fuels and a byproduct called phenol. Phenol itself isn't too much of a problem in fuels, but it sits in the vat of chemicals and water that are undergoing a variety of reactions and gets converted into molecules called ketones.

Troublesome ketones will link up with others like them and form long chains that gunk up the catalysts and interfere with important reactions. Researchers at PNNL wanted to know the molecular details on how phenol converts to ketone. Ultimately, they discovered, it's not the catalyst's fault.

Catalyst in the Computer

While some ideas existed for how this happens, the team used computers to simulate phenol interacting with catalysts and water to see step-by-step what is going on. To explore water's role in the reaction, they also simulated the same reactions in a vacuum, which puts everything but the solid catalyst in vapor form. They performed these simulations using resources in EMSL, DOE's Environmental Molecular Sciences Laboratory at PNNL.

In the simulations, the catalyst is essentially a piece of metal, either nickel or platinum. The phenol molecules and water molecules randomly bounce or land on the metal surface where bonds break and reform between atoms within molecules by shifting electrons around. In this way, a phenol might transform into a ketone.

The team found that the presence of water dramatically upped the speed with which the final conversion to a ketone happened. In addition, water also affected how the metal catalyst carried its electrons, which in turn affected how well it catalyzed the reaction between phenol and hydrogen atoms that settle on the catalyst's surface.

"I was surprised at the role liquid plays in the reactivity of the metal catalyst," said PNNL's Yeohoon Yoon, a co-author on the study. "We know a lot about these reactions in the gas phase, but almost nothing in the liquid. The principles we've learned can be applied to other catalyst-driven reactions. They will make working in the complex system of real catalysts making real biofuels easier."

And that's the next step. PNNL colleagues at the Bioproducts, Sciences & Engineering Laboratory, a facility located on the Washington State University Tri-Cities campus where PNNL and WSU researchers collaborate, will use this work to guide development of pyrolysis oil transformation into biofuels. (http://www.tricity.wsu.edu/bsel/)

See how catalysts get gunked up when bio-oil is converted into a hydrocarbon mix that can be further refined into useable fuel. https://www.youtube.com/watch?v=qOMXJsl7SA0

The researchers also presented this work at the American Chemical Society's Annual Meeting in San Francisco on Aug. 12.

This work was supported by the Department of Energy Offices of Science and Energy Efficiency and Renewable Energy.

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Reference: Yeohoon Yoon, Roger Rousseau, Robert S. Weber, Donghai Mei, and Johannes A. Lercher. First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase, J. Am. Chem. Soc., July 2, 2014, doi: 10.1021/ja501592y. (http://pubs.acs.org/doi/abs/10.1021/ja501592y)

EMSL, the Environmental Molecular Sciences Laboratory, is a national scientific user facility sponsored by the Department of Energy's Office of Science. Located at Pacific Northwest National Laboratory in Richland, Wash., EMSL offers an open, collaborative environment for scientific discovery to researchers around the world. Its integrated computational and experimental resources enable researchers to realize important scientific insights and create new technologies. Follow EMSL on Facebook, LinkedIn and Twitter.

Interdisciplinary teams at Pacific Northwest National Laboratory address many of America's most pressing issues in energy, the environment and national security through advances in basic and applied science. Founded in 1965, PNNL employs 4,300 staff and has an annual budget of about $950 million. It is managed by Battelle for the U.S. Department of Energy’s Office of Science. As the single largest supporter of basic research in the physical sciences in the United States, the Office of Science is working to address some of the most pressing challenges of our time. For more information on PNNL, visit the PNNL News Center, or follow PNNL on Facebook, Google+, LinkedIn and Twitter.