Event Title
DFT Study of Kinetics of LiAlH4
Faculty Mentor
Daniela S. Mainardi
Location
Library 7th Floor
Start Date
13-4-2013 2:45 PM
End Date
13-4-2013 3:45 PM
Description
As part of the Louisiana-Alliance for Simulation Guided Materials Applications (LA-SiGMA) project, this work centers on using an atomically detailed, theory-guided computational approach to create useful information that will provide insight into areas of kinetics, thermodynamics, and nano-material design for energy applications using lithium alanate. Density Functional Theory (DFT ) calculations are used to study the various behaviors of the kinetic-surface processes on time intervals which analytically model the nature of hydrogen desorption at the surface of the lithium system. This research studies the effect of titanium on the bonding nature and kinetics of a doped arrangement for hydrogen storage applications.
DFT Study of Kinetics of LiAlH4
Library 7th Floor
As part of the Louisiana-Alliance for Simulation Guided Materials Applications (LA-SiGMA) project, this work centers on using an atomically detailed, theory-guided computational approach to create useful information that will provide insight into areas of kinetics, thermodynamics, and nano-material design for energy applications using lithium alanate. Density Functional Theory (DFT ) calculations are used to study the various behaviors of the kinetic-surface processes on time intervals which analytically model the nature of hydrogen desorption at the surface of the lithium system. This research studies the effect of titanium on the bonding nature and kinetics of a doped arrangement for hydrogen storage applications.