Skip to main content

PNNL

  • About
  • News & Media
  • Careers
  • Events
  • Research
    • Scientific Discovery
      • Biology
        • Computational Biology
        • Ecosystem Science
        • Human Health
          • Cancer Biology
          • Metabolic Inflammatory Diseases
        • Integrative Omics
          • Advanced Metabolomics
          • Chemical Biology
          • Mass Spectrometry-Based Measurement Technologies
          • Spatial and Single-Cell Proteomics
        • Microbiome Science
          • Biofuels & Bioproducts
          • Human Microbiome
          • Soil Microbiome
          • Synthetic Biology
      • Chemistry
        • Catalysis
        • Chemical Physics
      • Earth & Coastal Sciences
        • Atmospheric Science
          • Atmospheric Aerosols
          • Human-Earth System Interactions
          • Modeling Earth Systems
        • Coastal Science
        • Ecosystem Science
        • Plant Science
        • Subsurface Science
        • Terrestrial Aquatics
      • Materials Sciences
        • Solid Phase Processing
        • Science of Interfaces
        • Precision Materials by Design
        • Materials in Extreme Environments
      • Nuclear & Particle Physics
        • Dark Matter
        • Neutrino Physics
        • Flavor Physics
        • Fusion Energy Science
      • Quantum Information Sciences
    • Sustainable Energy
      • Electric Grid Modernization
        • Distribution
        • Emergency Response
        • Grid Analytics
          • AGM Program
          • Tools and Capabilities
        • Grid Architecture
        • Grid Cybersecurity
        • Grid Energy Storage
        • Grid Resilience and Decarbonization
          • Earth System Modeling
          • Energy System Modeling
        • Transmission
      • Energy Efficiency
        • Appliance and Equipment Standards
        • Building Energy Codes
        • Building Technologies
          • Advanced Building Controls
          • Building-Grid Integration
          • Advanced Lighting
        • Building and Grid Modeling
        • Commercial Buildings
        • Federal Buildings
          • Federal Performance Optimization
          • Resilience and Security
        • Grid Resilience and Decarbonization
        • Residential Buildings
          • Energy Efficient Technology Integration
          • Home Energy Score
          • Building America Solution Center
      • Energy Storage
        • Chemical Energy Storage
        • Electrochemical Energy Storage
        • Flexible Loads and Generation
        • Grid Integration, Controls, and Architecture
        • Regulation, Policy, and Valuation
        • Science Supporting Energy Storage
      • Environmental Management
        • Environmental Remediation
        • Waste Processing
        • Radiation Measurement
      • Fossil Energy
        • Carbon Management
          • Carbon Capture
          • Carbon Storage
          • Carbon Utilization
        • Subsurface Energy Systems
        • Advanced Hydrocarbon Conversion
      • Nuclear Energy
        • Reactor Licensing
        • Reactor Operations
        • Fuel Cycle Research
        • Advanced Reactors
      • Renewable Energy
        • Grid Integration of Renewable Energy
        • Hydropower
          • Environmental Performance of Hydropower
          • Hydropower and the Electric Grid
          • Hydropower Cybersecurity and Digitalization
          • Materials Science for Hydropower
          • Pumped Storage Hydropower
          • Water + Hydropower Planning
        • Marine Energy
          • Environmental Monitoring for Marine Energy
          • Marine Biofouling and Corrosion
          • Marine Energy Resource Characterization
          • Testing for Marine Energy
          • The Blue Economy
        • Wind Energy
          • Distributed Wind
          • Offshore Wind
          • Uncertainty Quantification
          • Wildlife and Wind
          • Wind Data Archive and Portal
          • Wind Resource Characterization
        • Geothermal Energy
        • Solar Energy
        • Energy Equity & Health
      • Transportation
        • Vehicle Technologies
          • Emission Control
          • Energy-Efficient Mobility Systems
          • Lightweight Materials
          • Vehicle Electrification
        • Bioenergy Technologies
          • Algal Biofuels
          • Aviation Biofuels
          • Waste-to-Energy and Products
        • Hydrogen & Fuel Cells
    • National Security
      • Chemical & Biothreat Signatures
        • Contraband Detection
        • Explosives Detection
        • Pathogen Science & Detection
          • Threat-Agnostic Biodefense
      • Cybersecurity
        • Discovery and Insight
        • Proactive Defense
        • Trusted Systems
      • Nuclear Material Science
      • Nuclear Nonproliferation
        • Nuclear Explosion Monitoring
        • Nuclear Forensics
        • Radiological & Nuclear Detection
        • Ultra-Sensitive Nuclear Measurements
      • Stakeholder Engagement
        • Disaster Recovery
        • Global Collaborations
        • Legislative and Regulatory Analysis
        • Technical Training
      • Systems Integration & Deployment
        • Additive Manufacturing
        • Deployed Technologies
        • Rapid Prototyping
        • Systems Engineering
      • Threat Analysis
        • Advanced Wireless Security
          • 5G Security
          • RF Signal Detection & Exploitation
        • Climate Security
        • Grid Resilience and Decarbonization
        • Internet of Things
    • Data Science & Computing
      • Artificial Intelligence
      • Graph and Data Analytics
      • High-Performance Computing
      • Software Engineering
      • Visual Analytics
      • Computational Mathematics & Statistics
    • Lab Objectives
    • Publications & Reports
    • Featured Research
    • Computing & Analytics
  • People
    • Inventors
    • Diversity
    • Lab Leadership
    • Lab Fellows
    • Staff Accomplishments
  • Partner with PNNL
    • Academia
      • Distinguished Graduate Research Programs
      • Internships
      • Visiting Faculty Program
      • Joint Appointments
      • Joint Institutes
      • Linus Pauling Distinguished Postdoctoral Fellowship
      • Minority Serving Institutions
    • Community
      • STEM Education
        • Resources
        • Student STEM Ambassadors
        • STEM Ambassadors in the Classroom
      • Philanthropy
      • Volunteering
      • Economic Impact
    • Industry
      • Available Technologies
      • Industry
      • Industry Partnerships
      • Licensing & Technology Transfer
      • Entrepreneurial Leave
  • Facilities & Centers
    • All Facilities
      • Atmospheric Radiation Measurement User Facility
      • Electricity Infrastructure Operations Center
      • Energy Sciences Center
      • Environmental Molecular Sciences Laboratory
      • Grid Storage Launchpad
      • Institute for Integrated Catalysis
      • Interdiction Technology and Integration Laboratory
      • Radiochemical Processing Laboratory
      • PNNL Seattle Research Center
      • PNNL-Sequim
      • Shallow Underground Laboratory

Institute for Integrated Catalysis

  • About
    • Advisory Panel
    • Collaborations
  • Research & Programs
    • Core BES Program
  • Publications & Highlights
  • Events
    • Lecture Series
  • News
    • Newsletter Archive
  • People

Breadcrumb

  1. Home
  2. Projects
  3. Institute for Integrated Catalysis

Core Basic Energy Sciences Catalysis Program

The Core Basic Energy Sciences Catalysis Program is organized into two primary thrust areas.
The Core Basic Energy Sciences Catalysis Program is organized into two primary thrust areas.

Transdisciplinary Approaches to Realize Novel Catalytic Pathways to Energy Carriers

Basic energy research for catalysis combines chemical synthesis, theory, and imaging to design active catalytic centers and their environments to optimize selective catalytic pathways for renewable fuel production. This cross-disciplinary program integrates bioinspired, homogeneous, and heterogeneous catalysis, as well as surface science.

The active center of a catalyst determines its intrinsic reactivity and the specific chemical reaction it assists. The catalytic environment helps selectively guide and enhance a reaction. High reaction rates under mild conditions, coupled with high selectivity, are key attributes needed for more flexible production of fuels and chemicals.

In this program, researchers aim to catalyze carbon–carbon and carbon–hydrogen bond formation, as well as carbon–oxygen bond cleavage, on acid–base and hydrogenation sites with high activity and selectivity. Scientists hypothesize that selected pathways for these reactions can be markedly enhanced by:

  • positioning functional groups around the active center to stabilize reactants during the reaction
  • adjusting the available space around the active center to match the shape of the rate-limiting transition state
  • encouraging self-organization of solvent and reactant molecules around the active center.

Thrust 1: Tailoring acid–base catalysis for elimination and C-C bond formation

Core BES Thrust 1: Tailoring acid–base catalysis for elimination and C-C bond formation
Core BES Thrust1: Tailoring acid–base catalysis for elimination and C-C bond formation.

This thrust explores how the geometric and electronic properties of Lewis and Brønsted acid–base catalytic sites affect carbon–carbon bond formation. Researchers first synthesize precise metal or metal-oxide active sites. Then they stabilize those sites in zeolites, faceted oxides, inert substrates, mesoporous solids, and homogeneous catalysts.

Spectroscopic characterization of active sites and the associated molecular transformations provides experimental data to couple with theoretical investigations. From this information, researchers produce detailed, molecular-level understanding of the factors that control function at these active centers.

Thrust 2: Enhancing H2 addition rates by designing the metal center

Core BES Thrust 2: Enhancing H2 addition rates by designing the metal center.
Core BES Thrust 2: Enhancing H2 addition rates by designing the metal center.

This thrust addresses the fundamental principles of hydrogen addition to carbon–oxygen bonds in CO2, alcohols, aldehydes, ketones, and carboxylic acids, as well as carbon–carbon bonds in aromatic alcohols or ethers.

For these reduction reactions to run at lower temperatures in industrial processes, engineers need catalysts with higher activity. In this thrust, researchers study novel, highly active sites of single metal atoms or small defined clusters on scaffolds that include organic ligands, enzyme-inspired outer coordination sphere, graphene, zeolites, or microporous oxides. They also study how solvents, confining supports, organic ligands, or a bioinspired scaffold influence reaction rates and mechanisms. This work involves a multidisciplinary team with expertise in theory, surface science, and homogeneous and heterogenous catalysis.

Crosscutting Theory Subtask: Modeling active centers, environments, and their roles in catalytic transformations

In this crosscutting subtask, researchers employ theory and computation to develop and refine mechanistic hypotheses; formulate structure–activity relationships; and interpret experimental data. This task utilizes state-of-the-art computational infrastructure and methodologies in modern simulation to formulate and address advanced hypotheses.

Researchers in this subtask pursue two scientific objectives: (1) quantitative energy landscapes of complex catalyst systems and (2) rigorous description of dynamics and collective motions of catalytic sites and their environment. Through these objectives, researchers in the institute better understand reactivity at the complex interfaces found in Thrusts 1 and 2.

  • Principal Investigator (PI): Johannes Lercher
  • Subtask PIs: Aaron Appel, Zdenek Dohnálek, Roger Rousseau, and Janos Szanyi
  • Co-PIs and Key Personnel: S. Thomas Autrey, R. Morris Bullock, David A. Dixon (University of Alabama), Enrique Iglesia (University of California, Berkeley), John L. Fulton, Feng Gao, Bojana Ginovska, Vassiliki-Alexandra Glezakou, Oliver Y. Gutiérrez, Jian Zhi Hu, Enrique Iglesia (University of California, Berkeley), Andreas Jentys (Technical University of Munich), Abhijeet Karkamkar, Bruce D. Kay, Greg A. Kimmel, Libor Kovarik, Joseph A. Laureanti, Mal-Soon Lee, John C. Linehan, Nikolay G. Petrik, Gregory K. Schenter, Wendy J. Shaw, Huamin Wang, Yong Wang (Washington State University), and Eric S. Wiedner

PNNL

  • Get in Touch
    • Contact
    • Careers
    • Doing Business
    • Environmental Reports
    • Security & Privacy
    • Vulnerability Disclosure Program
  • Research
    • Scientific Discovery
    • Sustainable Energy
    • National Security
Subscribe to PNNL News
Department of Energy Logo Battelle Logo
Pacific Northwest National Laboratory (PNNL) is managed and operated by Battelle for the Department of Energy
  • YouTube
  • Facebook
  • Twitter
  • Instagram
  • LinkedIn