Nathaniel Deskins

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…

Detailing Organic Decomposition Mechanisms over Metal Oxide Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Igor Lyubinetsky

This proposal uses a combination of theory (density functional theory calculations) and experiment (scanning tunneling microscopy) to understand and clarify the surface science and chemistry of metal…

Developing Metal Alloy Catalysts for Fuel Cell Electro-Oxidation of Ethanol from First Principles

Lead Institution

Worcester Polytechnic Institute

Principal Investigator

Nathaniel Deskins

Project type

Large-Scale EMSL Research

The proposed work will advance the development of ethanol oxidation catalysts for use in direct ethanol fuel cells. Fuel cells convert chemical energy stored in fuels directly to electrical energy,…

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…

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…

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 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…

First Principles Computations of Interfacial Phenomena for Environment-Friendly Catalysis

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Capability Research

A fundamental knowledge of the chemical and physical properties at gas-solid or liquid-solid interfaces is essential for the design and discovery of breakthrough materials for cleaner and more…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

University at Albany, State University of New York

Principal Investigator

Michel Dupuis

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…

(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…

Fundamental Studies of Water Splitting on Model TiO2, RuO2 and Mixed TiO2-RuO2 Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Michael Henderson

Project type

Large-Scale EMSL Research

The objective of this project is to provide fundamental insights into the roles of co-catalysts in heterogeneous photocatalytic water splitting over model TiO2 and related semiconducting oxide…

First Principles Theory and Modeling of Interfacial Processes for Environment-Friendly Materials

Lead Institution

Argonne National Laboratory

Principal Investigator

Larry Curtiss

Project type

Large-Scale EMSL Research

A fundamental knowledge of the chemical and physical properties at gas-solid or liquid-solid interfaces is essential for the design and discovery of breakthrough materials. Computational strategies…

Projects