Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 284, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2022.121776
Keywords
Ammonia borane; Raman spectroscopy; PCA; Molecular simulation
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This study investigated the hydrogen release process of ammonia borane using Raman spectroscopy, principal component analysis, and molecular simulation. Three stages of release were observed, and it was found that a faster heating rate helped reduce distortion in the release process. Molecular simulation suggested that dihedral rotation and stretching of the hydrogen bonds could occur before the first release step.
Ammonia borane, as a source of hydrogen, has attracted much attention due to its high hydrogen content, low molecular weight, and high stability in solution. However, the process and enhancement of hydrogen release must be done practically under ambient conditions. For this work, Raman spectroscopy, principal component analysis (PCA), and molecular simulation were applied to study the hydrogen release process of ammonia borane. Three stages of release were observed from room temperature to 1300 ?. The shift, the appearance, and the disappearance of the Raman bands were evident in the whole process. In-situ monitoring of Raman and PCA, with four different heating rates between 70 and 130 ?, was done; ammonia borane showed visible variations in its first release step, in which a fast rate helped reduce distortion in the release process. Finally, molecular simulation of ammonia borane using the Density Functional Theory (DFT) in calculations showed that dihedral rotation and stretching of the hydrogen bonds can occur before the first release step.
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