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Developing More Efficient Fuel Cells Using Computational Methods


EMSL Project ID
44093

Abstract

This project proposes to use a number of state-of-the-art, highly parallelised computational chemistry tools in order to rationalise the fundamental chemical processes occurring at the atomic level in a fuel cell, which will enable the optimisation of materials properties to develop more efficient and robust fuel cell designs. First principles quantum chemistry techniques and more approximate molecular mechanics based methods using empirical potentials will be employed in parallel with experimental measurements for validation. This proposal requests an allocation of time on the EMSL Chinook machine to allow access to more realistic system model sizes and longer molecular dynamics timescales than can currently be achieved using in-house computational resources.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2011-10-01
End Date
2014-09-30
Status
Closed

Team

Principal Investigator

Neil Henson
Institution
Los Alamos National Laboratory

Team Members

Chun-Yuang Lu
Institution
Los Alamos National Laboratory

Fernando Garzon
Institution
Los Alamos National Laboratory

Ivana Gonzales
Institution
University of New Mexico

Yoong-kee Choe
Institution
National Institute of Advanced Industrial Science and Technology (AIST)

Related Publications

Matanovic I, F Garzon, and NJ Henson. 2013. "Electro-Reduction of Nitrogen on Molybdenum Nitride: Structure, Energetics, and Vibrational Spectra from DFT." Physical Chemistry Chemical Physics. PCCP 16:3014-3026. doi:10.1039/c3cp54559h
Matanovic I, P Atanassov, B Kiefer, F Garzon, and NJ Henson. 2014. "Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species." Journal of Computational Chemistry 35(26):1921–1929. doi:10.1002/jcc.23707
Matanovic I, P Kent, F Garzon, and NJ Henson. 2012. "Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes." Journal of Physical Chemistry C 116(31):16499-16510. doi:10.1021/jp3035456
Matanovic I, P Kent, F Garzon, and NJ Henson. 2012. "Theoretical Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires." ECS Transactions 50(2):1385-1395. doi:10.1149/05002.1385ecst
Matanovic I, P Kent, F Garzon, and NJ Henson. 2013. "Density Functional Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires." Journal of the Electrochemical Society 160(6):F548-F553. doi:10.1149/2.047306jes