Award Abstract #0701180
International Research Fellowship Program: A First-Principles Molecular Dynamics Investigation of the Catalytic Activity and Transport Properties of Ceria-Based Surfaces for Solid

NSF Org:	OISE Office of International Science and Engineering
Initial Amendment Date:	June 1, 2007
Latest Amendment Date:	August 12, 2008
Award Number:	0701180
Award Instrument:	Fellowship
Program Manager:	Susan Parris OISE Office of International Science and Engineering O/D OFFICE OF THE DIRECTOR
Start Date:	September 1, 2007
Expires:	February 28, 2009 (Estimated)
Awarded Amount to Date:	$71000
Investigator(s):	Brandon Wood brandonw@mit.edu (Principal Investigator)
Sponsor:	Wood Brandon C Cambridge, MA 02139 / -
NSF Program(s):	EAPSI
Field Application(s):	0000099 Other Applications NEC
Program Reference Code(s):	OTHR, 6194, 5976, 5956, 0000
Program Element Code(s):	7316

ABSTRACT

0701180

Wood

The International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.

This award will support a twelve-month research fellowship by Dr. Brandon C. Wood to work with Dr. Shobhana Narasimhan at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bangalore, India.

Ceria is a particularly important material for the continued development of advanced solid-oxide fuel cells and has the distinction of potential application in three major aspects of fuel-cell function: first, as an effective electrolyte for reduced-temperature operation; second, as an anode component to promote surface-active fuel oxidation; and third, as a potential catalyst for the production of hydrogen fuel. However, development and optimization of ceria-based materials for real solid-oxide fuel-cell applications has proven extremely difficult, largely because the fundamental surface chemistry and atomistic dynamics of pure and acceptor-doped catalytic ceria are relatively poorly understood. The aim of this research is to elucidate these properties using advanced computational techniques, which offer unprecedented regulation of control parameters in a way unobtainable in traditional experiments. Molecular dynamics simulations based on first principles permit unprecedented visualization of the detailed pathways and mechanisms of adsorption, transport, and catalysis at the atomistic length- and timescales. The study is facilitated by the implementation of recent advances in computational methodology, including DFT+U and metadynamics, which are capable of overcoming computational difficulties owing to the complexity of the electronic structure of ceria and its relatively slow transport timescales. Together, these unique techniques are well suited to provide a practical and quantitatively accurate description of catalysis on ceria-based surfaces. The host group is internationally recognized for work in computational modeling of surface chemical catalysis, creating an ideally suited alliance for the successful realization of the research project.

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