TY - GEN
T1 - Effects of catalytic supports on the structure and dehydrogenation of ammonia borane
AU - Soto, Fernando
AU - Khandavelli, Aditya
AU - Gold, Scott A.
AU - Mainardi, Daniela S.
PY - 2010
Y1 - 2010
N2 - Computational studies of the structure and the dehydrogenation of ammonia borane (AB), considered to be one of the best materials for H2 storage, were carried out. Hydrogen release was observed when the AB solution came in contact with the Zirconia catalytic support. Computational studies were performed to interpret the experimental results of the above mentioned reaction to gain a better understanding of the reaction thermodynamics and mechanisms, which would help in design of new catalysts. Quantum Mechanics and Molecular Dynamics simulations were performed using CASTEP programming package to analyze structure, stability, and dehydrogenation of AB. This is an abstract of a paper presented at the AIChE 2010 Spring National Meeting (San Antonio, TX 3/21-25/2010).
AB - Computational studies of the structure and the dehydrogenation of ammonia borane (AB), considered to be one of the best materials for H2 storage, were carried out. Hydrogen release was observed when the AB solution came in contact with the Zirconia catalytic support. Computational studies were performed to interpret the experimental results of the above mentioned reaction to gain a better understanding of the reaction thermodynamics and mechanisms, which would help in design of new catalysts. Quantum Mechanics and Molecular Dynamics simulations were performed using CASTEP programming package to analyze structure, stability, and dehydrogenation of AB. This is an abstract of a paper presented at the AIChE 2010 Spring National Meeting (San Antonio, TX 3/21-25/2010).
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M3 - Conference contribution
AN - SCOPUS:77956008812
SN - 9780816910649
T3 - 10AIChE - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety
BT - 10AIChE - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety
T2 - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety, 10AIChE
Y2 - 21 March 2010 through 25 March 2010
ER -