Donghai Mei

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…

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…

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…

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…

Hydrogen Production-(Steam Reforming of hydrocarbons including methane, propane, gasoline, jet fuel and biomass derived products)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Dagle

Project type

Large-Scale EMSL Research

Hydrogen Production-(Steam Reforming of hydrocarbons including methane, propane, gasoline, jet fuel and biomass derived products)

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…

Synthesis with Atomic Scale Control for Highly Selective Catalysts

Lead Institution

Virginia Polytechnic Institute

Principal Investigator

Ayman Karim

The proposed work is focused on catalyst design for the conversion of biomass to fuels and chemicals. Specifically, we propose a rational design methodology aimed at controlling the catalyst…

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…

First principles adaptive kinetic Monte Carlo calculations of catalytic reactions at supported nanoparticles

Lead Institution

University of Texas at Austin

Principal Investigator

Graeme Henkelman

Project type

Large-Scale EMSL Research

The goal of this project is to use density functional theory calculations to discover the mechanisms and rates of catalytic reactions on oxide supported metal surfaces and nanoparticles. The focus…

Toward the chemical conversion of CO2: understanding the interaction of CO2 with model metal/metal-oxide systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Janos Szanyi

Project type

Exploratory Research

Environmental concerns about the increasing level of atmospheric CO2, a major greenhouse gas component, have prompted research efforts in two major directions: sequestration and chemical conversion…

Well-defined metal-oxide catalysts to understand fundamental chemical transformations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalytic materials for the full and complex range of chemical transformations being considered for upgrading biomass-derived molecules to fuels and chemicals include metals dispersed on oxide- and…

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…

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…

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…

Investigation on Electrode/Electrolyte Interphase Reactions in Rechargeable Metal-Oxygen Batteries

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wu Xu

Project type

Large-Scale EMSL Research

The objective of this proposal is to understand the reactions occurring at the electrode/electrolyte interphases in two metal-oxygen batteries, more specifically the interphases of lithium…

Small-pore zeolite supported Pd and Pt as passive NOx adsorbers and low-temperature methane combustion catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Feng Gao

To help meet DOE goals of enabling more fuel-efficient vehicle engine technologies, for the past ~15 years we have been carrying out research programs funded by DOE/Office of Energy Efficiency and…

Fundamental Mechanistic Studies of Catalytic Hydrogen Production and Utilization

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

This project will apply a unique capability at PNNL for heterogeneous catalysis R&D employing isotopic transient kinetic analysis (ITKA) techniques with mass spectroscopic and in-situ…

Development of Catalysts for the Selective Conversion of Biomass Derived Products to Fuels

Lead Institution

Virginia Polytechnic Institute

Principal Investigator

Ayman Karim

Project type

Exploratory Research

The large increase in energy demand by emerging economies and the environmental concerns over the use of fossil fuels has led to the focus on renewable energy sources such as biomass. Several…

Understanding deactivation pathways in bio-oil upgrading with the use of in situ NMR and EPR techniques

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Mariefel Olarte

Project type

Large-Scale EMSL Research

Biomass is the most readily available renewable source of liquid transportation fuel. According to DOE, fast pyrolysis followed by catalytic upgrading is projected to be the most cost effective among…

Zeolite catalyzed conversion of oxygenates to fuels: Influence of water concentration on pore environment and kinetics of cyclohexanol dehydration

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Oliver Gutierrez-Tinoco

The PNNL’s Chemical Transformations Initiative (CTI) is developing carbon-neutral chemical conversion processes to effectively transform oxygenated renewable carbon sources as feedstock to energy…

Fundamental Studies of Nitrogen Oxide Surface Chemistry: A Model System Approach Combining Experiments and Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Janos Szanyi

Project type

Large-Scale EMSL Research

This program is aimed at the development of a fundamental understanding of catalytic nitrogen oxide (NOx) chemistry on base metal oxide surfaces. Special emphasis is on identifying new and unique…

Interaction of Radiolytic Species with Noble Metal Particles in Used Nuclear Fuel

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Frances Skomurski

Project type

Exploratory Research

Noble metal particles (NMP) in used nuclear fuel are nanometer to micron sized alloys of the fission product elements Mo, Tc, Rh, Ru, and Pd. These metals are largely incompatible with the…

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…

Molecular Level Investigations on Electrode/Electrolyte Interfacial Reactions in Localized High Concentration Electrolytes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wu Xu

The objective of this proposal is to understand the interfacial reactions and processes occurring at the electrode/electrolyte in localized high concentration electrolytes (LHCEs) for various energy…

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…

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-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…

Small-pore zeolite supported Cu/Fe as selective catalytic reduction catalysts, and Pd/Pt as passive NOx adsorbers and low-temperature methane combustion catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Feng Gao

To help meet DOE goals of enabling more fuel-efficient vehicle engine technologies, for the past ~15 years we have been carrying out research programs funded by DOE/Office of Energy Efficiency and…

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…

Interactions between Functionalized Graphene and Electrochemically Active Materials in Advanced Energy Storage System

Lead Institution

University of Arkansas, Fayetteville

Principal Investigator

Jie Xiao

Project type

Large-Scale EMSL Research

The overall goal of this project is to understand the roles of functionalized graphene in energy storage systems spanning from Li-ion, Li-S to Li-air batteries. Specifically, the morphology of…

Understanding NOx SCR Mechanisms and Activity on Cu/Chabazite Structures throughout the Catalyst Life Cycle

Lead Institution

Washington State University

Principal Investigator

Jean-Sabin McEwen

Project type

Large-Scale EMSL Research

This proposed EMSL use will enable research that has been recently funded at PNNL by the Department of Energy (DOE), and at the remainder of the partner institutions by a joint DOE/National Science…

Fundamentals of (Mixed) Transition Metal Oxides for Chemical Transformations

Lead Institution

Washington State University

Principal Investigator

Yong Wang

The main objective of the proposal is to tackle the fundamental issues associated with molecular transformations of biomass derived oxygenates (e.g., alcohols, aldehydes, ketones, and carboxylic …

NOx Adsorber Materials: Fundamental Studies, and Investigations of Sulfur Poisoning and Thermal Deactivation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalysits systems related to automotive exhaust control will be investigated. Specifically, the focus will be on catalysts that are important in lean NOx emission control (NOx storage/reduction …

Surface/Interface Induced Nucleation and Phase/Structure Evolution and the Correlation to the Performance Boosting/Fading of Advanced Energy Storage Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xiaolin Li

Project type

Large-Scale EMSL Research

The goal of this proposal is to investigate the surface/interface effect on the synthesis and structure evolution of advanced energy storage materials and the correlation of these changes to the…

Advancing Heterogeneous Catalysis of Routes for the Conversion of Complex Biogenic Feedstocks in Aqueous and Apolar Solvents

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Donald Camaioni

Project type

Large-Scale EMSL Research

This proposal aims to provide molecular insight into elementary reaction steps and their kinetics in condensed phases at an atomic and molecular level, which rivals the currently possible insight…

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 DOE goals of enabling more fuel-efficient vehicle engine technologies, for the past ~15 years we have been carrying out research programs funded by DOE/Office of Energy Efficiency and…

(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…

Well-defined Metal-Oxide Catalysts to Understand Fundamental Chemical Transformations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Catalytic materials for the full and complex range of chemical transformations being considered for upgrading biomass-derived molecules to fuels and chemicals include metals dispersed on oxide- and…

Understand the Structure Evolution and Solid-Liquid Interface of Electrode Materials in Advanced Li-/Na-ion Batteries and the Effect on Battery Performance

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xiaolin Li

Project type

Large-Scale EMSL Research

The overall goal of this proposal is to investigate the structure evolution and solid-liquid interface of advanced battery materials by integrated ex-situ or in-situ characterization and theoretical…

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 …

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The petroleum and chemical industries contribute ~$500 billion to the GNP of the U.S. These industries rely for their financial well being on their ability to produce new products by using energy…

Development of Catalysts for the Selective Conversion of Biomass Derived Products to Fuels

Lead Institution

Virginia Polytechnic Institute

Principal Investigator

Ayman Karim

The large increase in energy demand by emerging economies and the environmental concerns over the use of fossil fuels has led to the focus on renewable energy sources such as biomass. Several…

Fundamental Understanding of Chemical Transformations at the Interface between Bimetallic Catalysts and Solvents

Lead Institution

Washington State University

Principal Investigator

Yong Wang

Project type

Large-Scale EMSL Research

Production of biofuels from lignocellulosic biomass, a renewable resource, can play a significant role in achieving goals of long term sustainability for the current energy infrastructure while…

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…

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…

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…

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…

Fundamental Studies of Vehicle Emission Control Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

The abatement of environmentally harmful NOx compounds (NO, NO2, and N2O) emitted from mobile or stationary power sources remains a challenging task for the catalysis community. In particular,…

Combined Surface Characterization and Computation Study of a LaxZryOz Catalyst for the Catalytic Upgrading of Biomass-derived Compounds into Biofuels and Renewable Chemicals

Lead Institution

Archer Daniels Midland Company

Principal Investigator

Karl Albrecht

Catalytic upgrading of biomass is a challenging task in part because of the presence of water. Many conventional catalysts were developed for petroleum-based feedstocks. Often these catalysts are…

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…

Projects