Roger Rousseau | Environmental Molecular Sciences Laboratory

Ab initio molecular dynamics study of the hydrogen oxidation mechanism by Ni-based catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Exploratory Research

Abstract. Recent advances in transition-metal-based bio-inspired catalysts obtained in the Energy Frontier Research Center (EFRC) on "Molecular Electrocatalysis" (PI: Dr. Morris Bullock,…

Understanding Water Splitting on Model Mixed Metal Oxide Photocatalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Michael Henderson

Project type

Large-Scale EMSL Research

There is a need for new fundamental insights into photocatalytic water splitting particularly how to design catalyst systems that extend the catalytic and photocatalytic functionalities of simple…

Characterization and Development of a Ag/ZrO2/SiO2 Catalyst for the Conversion of Bio-Derived Ethanol to Linear Butenes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to further investigate our recent catalyst innovation enabling the selective, single-step conversion of bio-derived ethanol to 1- and 2-butene (linear butenes)…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

Model Early Transition Metal Oxide Catalysts for Biomass Conversion

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zdenek Dohnalek

Project type

Large-Scale EMSL Research

The detailed understanding of biomass conversion on well-defined model oxide catalysts provides valuable feedback for subsequent catalyst design and synthesis of desired products such as biofuels…

Characterization and development of a Ni-based catalysts for the conversion of methane into H2 and solid carbon co-product

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to investigate a recent catalyst innovation that enables the stable conversion of methane to CO2-free H2 and solid carbon co-product. The solid carbon co…

Probing the Fundamental Interactions in Carbon Capture and Sequestration: A Combined Computational and Experimental Investigation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vassiliki-Alexandra Glezakou

Project type

Large-Scale EMSL Research

The proposed work will investigate the fundamental interactions between sc-CO2 and metal/metal oxide or carbonate surfaces in the presence of other contaminants and metal impurities, in order to…

Steam Reforming of Biomass-Derived Oxygenated Species: Catalyst Development through Combined Experimental-Computational Studies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Bio-oils must be upgraded if they are to be used as a replacement diesel and gasoline fuel. The overall goal of this project is to examine the feasibility of steam reforming the aqueous fraction of…

Studies on zeolite supported Cu/Fe as selective catalytic reduction (SCR) catalysts, and supported Pd as passive NOx adsorbers (PNA)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Feng Gao

To help meet the DOE goals of enabling more fuel-efficient vehicle engine technologies, we have been carrying out research programs funded by DOE/Office of Energy Efficiency and Renewable Energy …

Fundamentals of Carbonate Formation: Interactions of CO2 with Supported Metal Oxide Clusters

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xiao Lin

Project type

Large-Scale EMSL Research

We propose to study the fundamental aspects of CO2 adsorption and reactions leading to carbonate (CO32-) formation on well-characterized surfaces and supported nanoclusters of model oxides. Well…

Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

A critical problem in computational chemistry is how to extend rigorous quantum and molecular calculations to the large time and spatial scales needed for relevant applications. For example, solvent…

Chemical reactivity at complex reactivity environments for energy processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Malsoon Lee

Building theory capabilities and computational tools for providing mechanical hypotheses, structure-activity relationships, interpretation of experimental data in complex reactive environments such…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

Computational Studies of Catalyzed Chemical Transformations of Biomass-Derived Intermediates

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

Characterization and Development of a Ag/ZrO2/SiO2 Catalyst for the Conversion of Bio-Derived Ethanol to Linear Butenes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to further investigate our recent catalyst innovation enabling the selective, single-step conversion of bio-derived ethanol to 1- and 2-butene (linear butenes)…

Bioinspired Electrocatalysts for Energy Storage and Production Reactions.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wendy Shaw

Project type

Exploratory Research

Electrocatalysts can convert electrical energy into chemical bonds in fuels, such as H2. In the reverse reaction, electrocatalysts can use the fuel to generate electrical energy on demand. This…

Steam Reforming of Biomass-Derived Oxygenated Species: Catalyst Development through Combined Experimental-Computational Studies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Bio-oils must be upgraded if they are to be used as a replacement diesel and gasoline fuel. The overall goal of this project is to examine the feasibility of steam reforming the aqueous fraction of…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Investigation of role of lanthanum oxide in cobalt/cobalt carbide active cobalt-based catalyst for higher alcohol synthesis from biomass derived syngas

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vanessa Dagle

Project type

Exploratory Research

With the depletion of petroleum reserves and increasing concern about the global climate change, catalytic conversion of coal and biomass derived syngas into mixed alcohols may play an important role…

Model Ruthenium Oxide Catalysts for Biomass Conversion

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zdenek Dohnalek

This proposal focuses on mechanistic studies of biomass deoxygenation chemistry on model ruthenium oxide catalysts. Our previous work has concentrated on the properties of TiO2, WO3, and MoO3 based…

Structure and Catalytic Activity of Supported Early Transition Metal Oxide Clusters

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zdenek Dohnalek

Project type

Large-Scale EMSL Research

This proposal is a continuation of research under EMSL User Proposal #22091. Current commercial heterogeneous catalysts are structurally and chemically complex and measurements on them can seldom be…

Catalyst and Material Development for Warm Cleanup of Biomass or Coal-Derived Syngas: Tar, Methane, Inorganic Contaminant Species, and CO2 Removal

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Project type

Exploratory Research

Syngas from biomass or coal has many applications in the area of catalytic fuels and chemicals synthesis, as well as hydrogen production for petroleum refineries, ammonia synthesis and for fuel cell…

Conversion of Biomass-Derived Oxygenates to Fuels Using Mixed Oxide Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall approach of this project is to leverage recent light oxygenate production research, and evaluate multiple, alternative pathways to fuels that may ultimately reduce cost and improve…

Atomically Resolved Studies of Catalytic and Photocatalytic Processes on TiO2(110)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zdenek Dohnalek

Project type

Large-Scale EMSL Research

This proposal is a continuation of research under EMSL User Proposal #14591. In the last two decades, titanium dioxide has emerged as an extremely promising material with numerous applications in…

Computational Catalyst Design: Controlling Chemical Transformations to Minimize Environmental Impact

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as chemical feedstocks. Biomass is a carbon neutral source of energy and can also address issues related to the…

Computational Studies of Catalyzed Chemical Transformations of Biomass and Derived Intermediates

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts,

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James White

Project type

Exploratory Research

This project will develop basic information about the surace and bulk nature of various mixed alcohol synthesis catalysts in succsive states, oxide, reduced and used. This information will combine…

Understanding structure-function relationships for developing catalysts for energy storage and production reactions.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wendy Shaw

Project type

Large-Scale EMSL Research

The DOE Basic Energy Sciences Energy Frontier Research Center entitled “Center for Molecular Electrocatalysis” (Bullock), the DOE Basic Energy Sciences “Modular Energy-Based Approach to Molecular…

Advanced Characterization of a Ag/ZrO2/SiO2 Catalyst for the Conversion of Bio-derived Ethanol to Butadiene

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to further investigate a recent catalyst innovation enabling the selective, single step conversion of bio-derived ethanol to butadiene. We intend to advance…

Accurate Embedded-Cluster Modeling of Insulators: Applications to Metal Oxide Surface Chemistry & Surface Excitation Processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

The accurate characterization of adsorbate reactivity and surface excitation processes at surfaces like metal oxide interfaces is key to understanding, controlling, and designing molecular…

Computational and Experimental Investigations into Ethanol and Higher (C2+) Oxygenate Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Archer Daniels Midland Company

Principal Investigator

Karl Albrecht

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

Chemical reactivity at complex solid/liquid interfaces for environmental and energy processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Malsoon Lee

Project type

Exploratory Research

Modeling of the selective electrochemical hydrogenation for upgraded bio-oil at complex solid/liquid interface is important for a fundamental understanding and prediction of elctrocatalytic…

Catalytic Studies of Transition Metal Oxide Monolayers Supported on Metal Single Crystal Surfaces

Lead Institution

Southern Illinois University

Principal Investigator

Qingfeng Ge

Project type

Large-Scale EMSL Research

Current commercial heterogeneous catalysts are structurally and chemically complex and measurements on them can seldom be interpreted with atomic-level precision. This is especially true for…

A Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts on a Carbon Support

Lead Institution

Archer Daniels Midland Company

Principal Investigator

Karl Albrecht

Project type

Limited Scope

Lab-scale fixed bed reactor testing has demonstrated significant differences in the behavior of catalysts on alternative supports (e.g. carbon versus silica). To work to explain some of these…

Characterization and Development of a Ag/ZrO2/SiO2 Catalyst for the Conversion of Bio-derived Ethanol to Linear Butenes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to further investigate a recent catalyst innovation enabling the selective, single step conversion of bio-derived ethanol to 1- and 2-butene (linear butenes). …

Develop fundamental surface science characterization data for use in improving mixed alcohol
synthesis catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

This project will develop basic information about the surface and bulk nature of various mixed alcohol synthesis catalysts in succsive states, oxide, reduced and used. This information will combine…

Catalytic Reformation of the Bio-oil Aqueous Fraction: Reforming Catalyst Development

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Bio-oils must be upgraded if they are to be used as a replacement diesel and gasoline fuel. The overall goal of this project is to examine the feasibility of steam reforming the aqueous fraction of…

Mechanistic Studies of Hydrogen Addition Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zdenek Dohnalek

This proposal focuses on attaining the mechanistic understanding of catalytic biomass hydrogenation reactions using small oxygenates as models for various functional groups present in biomass…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Computational Studies of Catalyzed Chemical Transformations of Biomass

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

There is a critical need to develop new, renewable sources of energy as well as feedstocks for the chemical industry. Biomass is a carbon neutral source of energy and can also address issues related…

Characterization and development of a Ni-based catalysts for the Conversion of methane into H2 and solid carbon

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to investigate a recent catalyst innovation that enables the stable conversion of methane to CO2-free H2 and solid carbon. The solid carbon is selectively…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Capability Research

This project is the outgrowth of several projects currently funded by DOE-BES at PNNL and ANL or new proposals co-authored by the participants and submitted to DOE?s Computational Nanoscience…

Carbon management and energy efficiency through chemical reactivity of CO2.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vassiliki-Alexandra Glezakou

Project type

Exploratory Research

Advances in computational software and computer architectures have enabled the study of complicated phenomena resulting from intensified efforts towards energy efficiency, emissions management and…

Characterization and Development of a Ag/ZrO2/SiO2 Catalyst for the Conversion of Bio-Derived Ethanol to Linear Butenes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

The overall objective of this study is to further investigate our recent catalyst innovation enabling the selective, single-step conversion of bio-derived ethanol to 1- and 2-butene (linear butenes)…

Investigation of cobalt active sites in cobalt-based catalyst for higher alcohol synthesis from synga

Lead Institution

Seoul National University

Principal Investigator

Do Heui Kim

Project type

Exploratory Research

The higher alcohol synthesis, which produces higher alcohol (C6-C18 alpha alcohol) for transportation fuel or fuel additives by reacting synthesis gas (CO and H2), is at the heart of the gas-to…

Steam Reforming of Biomass-Derived Oxygenated Species: Catalyst Development through Combined Experimental-Computational Studies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Bio-oils must be upgraded if they are to be used as a replacement diesel and gasoline fuel. The overall goal of this project is to examine the feasibility of steam reforming the aqueous fraction of…

Chemical reactivity at complex reactivity environments for energy processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Malsoon Lee

Building theory capabilities and computational tools for providing mechanical hypotheses, structure-activity relationships, interpretation of experimental data in complex reactive environments such…

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