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Our Research Mission

Scientists in Brookhaven's Chemistry Division conduct basic and applied chemical research with an emphasis on new energy conversion pathways.

Primary research subjects include catalysis and electrocatalysis for sustainable fuel synthesis and use, solar energy conversion to fuels, fundamental gas and condensed phase molecular dynamics, radiation chemistry, and advanced chemical separations for energy applications. Fundamental studies of neutrino properties are also conducted in several international collaborations in nuclear and particle physics. 

  1. FEB



    Chemistry Department Seminar

    "In situ analysis of Ru-based catalysts under water oxidation conditions"

    Presented by Yulia Pushkar, Purdue University

    10 am, Room 300, 3rd Floor, Chemistry Bldg. 555

    Tuesday, February 27, 2018, 10:00 am

    Hosted by: Etsuko Fujita

    Realization of artificial photosynthesis carries the promise of cheap and abundant energy. The water molecule is an ideal source of electrons and protons for fuel forming reactions, but the chemical complexity of water splitting makes practical realization challenging. To advance the catalyst's rational design, detailed information on the structure of the catalyst under reaction conditions and mechanisms of O-O bond formation are required. Here, we used a combination of EPR, freeze quench and stopped flow spectroscopy with ms-s time resolution, X-ray absorption spectroscopy (XAS), Resonance Raman (RR) and DFT to follow in situ catalyst dynamic under conditions of water oxidation.1-3 Two representative Ru –based catalysts were analyzed: [RuII(NPM)(4-pic)2(H2O)]2+ and [RuII(pic)2(dpp)]2+. First system has water coordinated to Ru center and forms [RuIV(NPM)(4-pic)2=O]2+ upon oxidation. This intermediate undergoes fast dynamics (on few sec time scale) of oxygen atom transfer from the RuIV=O oxo species to uncoordinated nitrogen of the NPM ligand. NPM ligand modification occurs on the time scale of catalyst activation and results in [RuIII(NPM-NO)(4-pic)2(H2O)]3+ and [RuIII(NPM-NO,NO)(4-pic)2]3+ complexes with unique EPR signals. [RuII(pic)2(dpp)]2+ complex was proposed to activate via formation of the 7-coordinate [RuV=O(pic)2(dpp)]3+ species. We report the first detection of the ligand protected 7-coordinate species in catalytic mixtures by combination of the spectroscopic techniques. Over a few minutes this intermediate transfers oxygen from the RuV=O group to a pyridyl nitrogen of the dpp ligand. This reaction proceeds twice resulting in the dpp-di-N-oxide ligand. This ligand modification results in the catalyst activation. [Ru(bda)(pic)2] complex is also proposed to activate via formation of 7-coordinate [RuV=O(bda)(pic)2]+ intermediate which is highly reactive in solution via radical coupling pathway. Site isolation of the catalyst on the electrode s

Artificial Photosynthesis

Advances fundamental knowledge of chemical systems to convert sunlight to viable chemical fuels, inspired by natural photosynthesis, in which green plants convert sunlight, water and carbon dioxide into oxygen and carbohydrates.

Catalysis: Reactivity and Structure

Pursues an improved understanding of chemical catalysis for advanced fuels synthesis and energy conversion processes by elucidating catalytically important properties of well-defined surfaces, powders and nanostructures.

Electrochemical Energy Storage

Conducts research on both fundamental and applied problems relating to electrochemical energy storage systems and materials including lithium-ion, lithium-air, lithium-sulfur, and sodium-ion rechargeable batteries; electrochemical super-capacitors; and cathode, anode, and electrolyte materials.

Electron- and Photo-Induced Processes

Applies both photoexcitation and ionization by short pulses of fast electrons to investigate fundamental chemical problems relevant to the production and efficient use of energy 

Gas Phase Molecular Dynamics

Develops and applies high resolution spectroscopic and quantum theoretic tools to study the structure, dynamics, and chemical reactivity of molecular species relevant to hydrocarbon combustion.

Neutrino and Nuclear Chemistry

Participates in international collaborations including Low Energy Neutrino Spectroscopy (LENS), "SNO+", the Daya Bay neutrino experiment, and the long-baseline neutrino experiment (LBNE)

Surface Chemical Dynamics

Works to understand the underlying physical processes that determine the products and yield of chemical transformations relevant to energy-related chemistry on catalytic and nanostructured surfaces. 

Surface Electrochemistry and Electrocatalysis

Explores problems of electrocatalysis of fuel cell reactions focusing on platinum monolayer (PtML) electrocatalysts for the O2 reduction reaction, the electrocatalysts for ethanol and methanol oxidation to CO2, H2 evolution and H2 oxidation reactions. 

Structure and Dynamics of Applied Nanomaterials

Studies mechanisms of work of advanced functional nanomaterials by elucidating the nature of their active species by situ/operando methods of spectroscopy, scattering and imaging.

The Chemistry Division is part of Brookhaven National Laboratory's Energy & Photon Sciences Directorate.