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Basic Energy Sciences Directorate

CFN, Chemistry, Condensed Matter Physics & Materials Science

John Hill (Interim) Associate Lab Director


Overview:

BNL is at the center of a large, vibrant research community in the Northeast, offering access to world-class user facilities and scientists in a highly collaborative and interdisciplinary environment. A BES Complex is envisioned that integrates our science and facilities, and is coupled to university and industrial partners, and to other major research facilities at BNL.

The Basic Energy Sciences directorate (BES) consists of three components: the Condensed Matter Physics and Materials Science department (CMPMSD), the Chemistry Department (CHEM), and the Center for Functional Nanomaterials (CFN). The CFN, like all the DOE nanoscience research centers, serves both as a user facility and as a science department. Overall, the strategy of the BES directorate and all its components are strongly aligned with the BNL energy strategy, and in particular, with the complex materials, catalysis science, and solar energy themes of the BNL energy strategy. We note that the BNL energy strategy contributes to the nation’s energy security challenges by addressing a subset of the key scientific grand challenges identified by the DOE Office of Basic Energy Sciences:

  1. How do remarkable properties of matter emerge from complex correlations of atomic and electronic constituents and how can we control these properties? (Complex materials theme)
  2. How do we design and perfect atom-and energy-efficient synthesis of new forms of matter with tailored properties? (Catalysis science theme)
  3. Can we master energy and information on the nanoscale to create new technologies with capabilities rivaling those of living systems? (Solar energy theme)

CMPMSD is primarily aligned with the complex materials theme of the BNL energy strategy, and in particular the superconductivity part of that theme. CMPMSD also contributes to the solar energy theme through work on photovoltaic materials and thermoelectric materials. The Chemistry department is primarily aligned with the catalysis theme of the BNL energy strategy but also makes major contributes to the solar energy theme, particularly in solar fuels. The CFN plays a significant role in the lab energy strategy as one of the pillars, along with NSLS, NSLS-II, and New York Blue, providing a platform for understanding the role of nanostructured materials for energy applications. In addition to the broad role that the CFN plays nationally as a major user facility providing the tools and expertise for nanoscience research, the CFN also plays a major role in the BES directorate’s energy science strategy. The science themes of the CFN (nanocatalysis/interface science, electronic nanomaterials, and soft/bio nanomaterials) are aligned with the BNL energy strategy themes in catalysis and solar energy.

The major goals of the directorate in our energy themes are:

  • Complex materials: To lead in the synthesis of the highest quality complex materials and to develop an understanding of the emergent phenomena in these complex systems for the rational exploration of novel material with enhanced properties.
  • Catalysis science: To understand and control the state of nano-catalysts at the atomic level in real time and under operating conditions.
  • Solar energy: To explore the role of nanostructured and novel materials and assemblies for enhancement of solar fuel production and solar electricity generation.

The BES Directorate is playing an increasing role in laying the groundwork for a robust applied R&D program by delivering a science-base energy program that has a focus on applications and by creating appropriate new research alliances.

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Major Scientific Thrusts

Complex Materials

As exemplified by the ternary and quaternary perovskite oxides, the advent of structurally and chemically complex materials has led to the discovery of new classes of materials that often exhibit the most extreme physical properties, including high temperature superconductivity in the cuprate family. The latter discovery and the observation of strong electronic correlations in these materials, has stimulated an enormous research effort. However, the complexity of these materials and elusive mechanism for high temperature superconductivity remains a grand challenge in materials science. The importance of superconductivity to the nation’s energy strategy is illustrated in the DOE-Basic Energy Science Report from the Workshop on Superconductivity. In addition, in a recent DOE-BESAC report, understanding and controlling the remarkable emergent properties of complex and correlated materials was identified as one of the five grand challenges for science and the imagination.

The complex materials theme is the major theme of the CMPMS department, which is already playing an internationally recognized leading role in correlated electron materials. The CMPMSD business plan outlines our strategy, which is driven by four key issues where Brookhaven is positioning itself to provide leadership: the pairing mechanism in high temperature superconductivity, the role of competing orders, the role of dimensionality, and understanding quantum critical phenomena. This strategy employs a strong experimental program with a growing emphasis of synthesis of materials and a strong theory component which is working closely with the experimental team. As mentioned in the summary our goal is to lead in the synthesis of the highest quality complex materials and to develop an understanding of the emergent phenomena in these complex systems for the rational exploration of novel material with enhanced properties.

Catalysis Science

The DOE-BES Basic Research Needs workshop on Catalysis has identified catalysis science as one of the key research directions that can secure national energy needs and address global warming, which are perhaps the two most scientifically challenging problems of this century. Reduction of the energy consumption needed for chemical transformations, increase in the efficiency of energy production, conversion and use from fossil fuels, and mitigation of the environmental impact of these processes will all depend on the development of future catalysts. Furthermore, innovative catalysts are needed for the supply of renewable, sustainable, clean fuels from sunlight to fulfill the daunting projected global energy demand. The catalysis science theme in the BES directorate is carried by two units: the Chemistry Department, which has widely recognized leadership in catalysis particularly in nanocatalysts for electrochemistry, and the new Center for Functional Nanomaterials (CFN), which has already developed unique new tools for the in-situ study of catalysis. Much of the Brookhaven role in catalysis can be associated with redox chemistry at interfaces.

This includes themes such as fuel cell electrocatalysis, carbon reduction reactions, solar-induced water splitting, and catalysis for the hydrogen economy. In addition, the directorate is developing a unique suite of tools for understanding catalysis in-situ including: participation in the catalysis consortium at NSLS, high-pressure photoemission, environmental transmission electron microscopy, and scanning tunneling microscopy in a catalytic flow reactor. Supporting this is a strong, integrated theory effort that spans both the Chemistry Department and the CFN. As mentioned above, the goal of the catalysis science theme is to understand and control the state of nano-catalysts at the atomic level in real time and under operating conditions.

Solar Energy

The most abundant renewable and carbon-neutral source of energy is solar. The DOE-BES Workshop report on Solar Energy Utilization points out that more energy strikes the surface of the earth in one hour than is utilized by the planet in an entire year. However, the fuel and electricity generated through solar technology represents only a very small fraction of the energy consumed by society. Two of the three research opportunities identified by the DOE-BES Solar Energy Utilization report are solar electricity and solar fuels. The Brookhaven Solar Energy strategy is focused on these two areas and the BES directorate has nascent programs contributing to our solar energy theme. Although the solar energy theme is the newest and least developed of the directorate themes, the emergence of the CFN, NSLS-II, and the New York Blue computing facility provides Brookhaven with an outstanding and complete set of complementary tools to synthesize, probe, and understand nanostructured materials and interfaces with unprecedented precision and resolution.

In concert with our core research programs we have an opportunity to develop a significant solar energy program to provide new materials and understanding of nanostructured forms of matter for the optimization of charge transport, energy flow, and chemical reactivity. The directorate goal in our solar energy theme is to explore the role of nanostructured and novel materials and assemblies for enhancement of solar fuel production and solar electricity generation.

Enhanced Applied Research Programs

The current DOE focus on the nature of research is that it be translational in nature, i.e. the range of programs be from discovery to deployment. Energy is a major thrust of the current administration with an emphasis on delivery of science and technology to practice. For these reasons, technology transfer and commercialization are increasingly important for DOE. R&D opportunities in the applied domain are strong. To transition to a more translational approach there needs to be a greater connection between BES, applied science and industry. The paths to achieving these goals are via organizational change and increased research alliances. Industrial partnerships are a key element of many current opportunities.

The organizational change to be more translational is the creation of the Global and Regional Solutions Directorate (GARSD). The role of the GARSD is to: 1) deliver national and regional impact through accelerated deployment of technology that meets the highest needs, 2) build and enhance an applied R&D program that is attractive to partners and respected for quality, 3) be a strong regional partner with industry and universities interested in the same kind of impact, 4) enhance the experience of the private sector’s interactions with the Laboratory, and 5) bring the needs of the market to seeds from discovery.

Increased research alliances are being achieved by becoming a resource for the New York State and the northeast region, and by establishing a regional presence in business development and entrepreneurship. BES is providing leadership and/or outreach to the following initiatives: NY State Smart Grid Consortium, NY Battery and Energy Storage Technology (NY-BEST) Teams, and the SBU/NYS Small Business Development Center.

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Recent Science Highlights

  • Combining synchrotron-based band structure measurements, theoretical calculations, and atomic-resolution microscopy, a group of researchers at the Center for Functional Nanomaterials (CFN) led by Peter Sutter have established the electronic structure of graphene on transition metals, such as ruthenium and platinum. The resulting understanding of the interaction of graphene with metal surfaces provides the basis for the synthesis of large-scale graphene on metals. A novel approach established in this work for rapidly assessing the band structure in micron-sized areas of interest will find broad use to determine the electronic properties of functional materials, such as catalysts or organic semiconductors for inexpensive, large-area photovoltaics. [Appl. Phys. Lett. 94, 133101 (2009); Nano Letters 9, 2654 (2009)]
     
  • CFN scientists led by Oleg Gang have developed a novel method for producing dimers of DNA-encoded nanoparticles with remarkably high yields, thus overcoming one of the obstacles that have prevented solution-based methods from efficiently producing small clusters of nano-objects (such as gold nanoparticles or quantum dots) for energy-related applications. The method, which incorporates two different DNA strands on a single nanoparticle, was used to assemble both homogenous (gold-gold) and heterogeneous (gold-silver) nanoparticle dimers with nanoscale optical properties. Because this method is scalable to large quantities and more complex clusters, it may become a practical way of inexpensively fabricating predictable and reliable nanostructures with customized properties. [Nature Materials 8, 388 (2009)]
     
  • As part of her research program at the CFN, Ping Liu has done large-scale computer calculations to study the binding energies of reactive intermediates and energy barriers for key reactions involving Ni2P (001), a new catalyst for the water-shift reaction that exhibits activities larger than Cu (100), which is the best known metal surface catalyst for that reaction. The surprising feature of the Ni2P surface responsible for the large catalytic activity turned out to be the presence, under catalytic conditions, of adsorbed oxygen on it, as verified by X-ray photoemission experiments carried out by scientists of BNL’s Chemistry Department. The calculations show that the presence of oxygen results in a significant reduction of the effective barrier for the reaction. [J. Catalysis 262, 294 (2009)]
     
  • A group from CMPMSD led by Peter Johnson introduced new analysis methods into the photoemission technique to allow detailed studies of the spectral function above the chemical potential for the first time. These new approaches revealed a particle-hole asymmetry in the cuprate superconductors that had not been identified before and provided an indication that previously observed “Fermi Arcs” might in fact be one side of closed Fermi pockets. Thus a new picture of the Fermi surface associated with the pseudogap regime has emerged. The study also provided strong evidence for localized pre-formed Cooper pairs in the normal state of these materials. [Nature 456 (7218), 77-80 (2008)]
     
  • Ivan Bozovic led a group from CMPMSD that has successfully demonstrated enhanced interfacial superconductivity in the interface between two materials that are normally non-superconducting, the materials being an insulator ( La2CuO4) and a metal ( La1.55Sr0.45CuO4). The group was able to demonstrate that this highly robust phenomenon is confined within 2 - 3nm of the interface. If such a bilayer is exposed to ozone, Tc exceeds 50 K, and this enhanced superconductivity is also shown to originate from an interface layer about 1 - 2 unit cells thick. [Nature 455 (7214), 782-785, (2008)]
     
  • In a study reported by Atonio Checco, dynamic atomic force microscopy in the noncontact regime has been used to study the morphology of a nonvolatile liquid (squalane) as it spreads along wettable nanostripes embedded in a nonwettable surface. The study showed that the liquid profile depends on the amount of lateral confinement imposed by the nanostripes, and that it is truncated at the microscopic contact line in good qualitative agreement with classical mesoscale hydrodynamics. However, the width of the contact line is found to be significantly larger than expected theoretically. This behavior may originate from small chemical inhomogeneity of the patterned stripes as well as from thermal fluctuations of the contact line. [Physical Review Letters, 102, 106103-106106 (2009)]
     
  • New electrocatalyst for efficient conversion of C-C bond in fuel cells: The direct conversion of chemical energy to electrical energy in fuel cells offers the promise of higher efficiency power sources for mobile and stationary applications. While hydrogen fuel cells have progressed, a barrier to general mobile fuel cell use is the challenge of direct use of liquid fuels with difficult-to-break C-C bonds. A recent advance has demonstrated that a nanostructured multi-component electrocatalyst based on a combination of atomically dispersed catalytic metals on a catalytically active oxide support, for instance platinum and rhodium atoms on carbon-supported tin dioxide nanoparticles, is capable of oxidizing ethanol with high efficiency and holds great promise for resolving the impediments to developing practical direct ethanol fuel cells.

    This electrocatalyst effectively splits the C–C bond in ethanol at room temperature in acid solutions, facilitating its oxidation at low potentials to CO2, which has not been achieved with existing catalysts. Experiments and density functional theory calculations indicate that different components of the electrocatalyst give activity for different reaction steps, and that interactions among the components are important in tuning the activities. These findings point to the way to accomplishing the C–C bond splitting in other electrocatalytic processes and demonstrate the promise in further understanding the controlled synthesis of nanostructured multi-component catalytic materials. (Nature Materials 8 (4), 325-330, April 2009).
     
  • Heterogeneous catalysts are key to the industrial production of essential chemicals, energy production and removal of atmospheric pollutants which have enormous impact on the US economy and human health. A promising approach to developing the next generation of more efficient catalysts is to tailor their chemical activity by controlling the size of the active catalysts particles and their interaction with the support material. The ability to prepare such “nanocatalysts” was recently demonstrated byresearchers who used gas-phase cluster beams to deposit size-selected nanoclusters of molybdenum sulfide (MoxSy) onto a solid surface. Molybdenum sulfide is an active catalyst for removing potentially harmful sulfur contaminants from chemical feedstocks, and exploring its activity as a function of particle size, structure and metal-to-sulfur ratio provides a unique approach to optimizing its catalytic activity.

    Moreover, the use of size-selected nanoclusters allows the application of powerful computational methods for calculating their atomic structures which are nearly impossible to obtain experimentally. A combined experimental and theoretical study of the interaction of MoxSy nanoclusters with simple probe molecules (CO and NH3) in the gas-phase and supported on a gold surface resulted in new insights into how the atomic structures change with size and how the nanocluster-support interaction modifies their chemical activity. These results demonstrate the utility of using size-selected cluster techniques in combination with theory for understanding how nanocatalysts work and how they might be modified for enhanced catalytic activity. (Journal of Physical Chemistry C 223 (30): 11495-11506 July 31 2008; Journal of Physical Chemistry A 112 (47); 12011-12021 November 27 2008).
     
  • New semiconductor materials for solar energy conversion to fuels: Solar fuels production is scientifically challenging because very stable molecules – water and carbon dioxide – have to be converted to more energy-rich molecules. Energy and catalysts are required to drive reactions of these molecules uphill to generate fuels. Among the approaches being pursued are coordinated experimental and theoretical studies of solar-driven water oxidation achieved through direct excitation of band-gap-narrowed semiconductors (BGNSCs), combined with appropriate catalysts to drive chemistry following light absorption. Two new studies of novel light absorbing photocatalyst semiconductors show promising paths forward:
     
    • Preparation of (Ga1-xZnx)(N1-xOx) Photocatalysts from the Reaction of NH3 with Ga2O3/ZnO and ZnGa2O4: In Situ Time-Resolved XRD and XAFS Studies: Gallium zinc oxynitrides (Ga1-xZnx)(N1-xOx) are important due to their visible-light photocatalytic activity. Using in situ time-resolved X-ray diffraction (XRD), we have monitored the formation of wurtzite (Ga1-xZnx)(N1-xOx) compounds during the solid-state reaction of NH3 with Ga2O3/ZnO mixtures on a ZnGa2O4 spinel. The ZnGa2O4 spinel was found to be a key intermediate in the formation of (Ga1-xZnx)(N1-xOx) and imposes a limit on the zinc content in the gallium zinc oxynitrides. Journal of Physical Chemistry C 113 (9) 2650-2659 March 2009
       
    • Water Adsorption on the GaN Nonpolar Surface: A first-principles study of water adsorption on a wurtzite GaN surface elucidated the structures and energetics of water adsorption and the energy barrier for water dissociation. Water was found to adsorb dissociatively; the energy barrier for the dissociation is negligible. This has important implications for the intrinsic water splitting catalysis activity of this new visible-absorbing semiconductor for solar water splitting. Journal of Physical Chemistry C 113 (9) 3365-3368 March 2009
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Last Modified: November 18, 2014
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