Vassiliki-Alexandra Glezakou

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…

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 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…

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)…

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…

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)…

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…

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 …

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 our recent catalyst innovation enabling the selective, single-step conversion of bio-derived ethanol to 1- and 2-butene (linear butenes)…

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…

Computational chemical and materials science to study nanoscale surface reactivity and radiation resistance of metal oxides

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Exploratory Research

This particular research in the Molecular Interactions and Transformations group is aimed at achieving a fundamental molecular level understanding of the generation, transport and fate of excited…

in Operando Characterization of Contact Catalysts at Mesoscale Distances

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Robert Weber

We propose to measure and model the dipole-dipole interactions that shift and quench luminescence spectra of ligand-to-metal charge transfer bands of contact catalysts containing transition metal in…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

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…

Computational CO2 adsorption studies on smectite systems.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vassiliki-Alexandra Glezakou

Project type

Limited Scope

The purpose of this study is to provide a more comprehensive assessment of the dominating processes involved in the CO2 interaction with smectite clays and identify the different mechanisms, i.e…

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…

Establishing Benchmarks for Stability Testing of Future Intermediate Range Compute Server

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Exploratory Research

The role of theoretical and computational groups within CSD includes the development and application of theoretical models of molecular processes in homogeneous and heterogeneous phases. Research…

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…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

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…

Modeling of polymer membrane nanostructure and its effect on proton and small molecule transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Polymer electrolyte membrane fuel cells are a crucial part of the hydrogen economy. A barrier to their commercial viability is the lack of fundamental molecular-level understanding of membrane…

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…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Tc removal by mineral transformation of Fe(OH)2(s)

Lead Institution

Pohang University of Science & Technology

Principal Investigator

Wooyong Um

The objective of this work is to provide additional fundamental understanding of the Tc removal by the mineral transformation process of ferrous hydroxide, Fe(OH)2(s) in solution. The data generated…

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…

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…

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…

Projects