Lijun Xu | 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…

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…

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…

(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…

Projects

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

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

Fundamental Mechanistic Studies of Catalytic Hydrogen Production and Utilization

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