Effects of catalytic supports on the structure and dehydrogenation of ammonia borane

Fernando Soto, Aditya Khandavelli, Scott A. Gold, Daniela S. Mainardi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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).

Original languageEnglish (US)
Title of host publication10AIChE - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety
StatePublished - 2010
Event2010 AIChE Spring Meeting and 6th Global Congress on Process Safety, 10AIChE - San Antonio, TX, United States
Duration: Mar 21 2010Mar 25 2010

Publication series

Name10AIChE - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety

Conference

Conference2010 AIChE Spring Meeting and 6th Global Congress on Process Safety, 10AIChE
Country/TerritoryUnited States
CitySan Antonio, TX
Period3/21/103/25/10

All Science Journal Classification (ASJC) codes

  • Chemical Health and Safety
  • Safety, Risk, Reliability and Quality
  • Safety Research

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