Rahul Nabar | Environmental Molecular Sciences Laboratory

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…

(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…

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…

First-Principles Catalyst Design for Environmentally Benign Energy Production

Lead Institution

University of Wisconsin, Madison

Principal Investigator

Emmanouil Mavrikakis

Project type

Exploratory Research

We are developing a first-principles approach to the design of novel catalytic materials. A fully parallelized planewave total energy Density Functional Theory (DFT)-based code is used for modeling…

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…

Projects

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

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

Computational Catalyst Design: Controlling Chemical Transformations to Minimize Environmental Impact

First-Principles Catalyst Design for Environmentally Benign Energy Production

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