Ammonia Borane, NH\(_{3}\)BH\(_{3}\): A Threshold Photoelectron-Photoion Coincidence Study of a Potential Hydrogen-Storage Material

Please always quote using this URN: urn:nbn:de:bvb:20-opus-318895
  • We have investigated the photoionization of ammonia borane (AB) and determined adiabatic ionization energy to be 9.26±0.03 eV for the X\(^{+}\) \(^{2}\)E←X \(^{1}\)A\(_{1}\) transition. Although the threshold photoelectron spectrum appears at first glance to be similar to the one of the isosteric ethane, the electronic situation differs markedly, due to different orbital energies. In addition, an appearance energy AE\(_{0K}\)-(NH\(_{3}\)BH\(_{3}\), NH\(_{3}\)BH\(_{2}\)\(^{+}\))= 10.00±0.03 eV has been determined, corresponding to the loss of aWe have investigated the photoionization of ammonia borane (AB) and determined adiabatic ionization energy to be 9.26±0.03 eV for the X\(^{+}\) \(^{2}\)E←X \(^{1}\)A\(_{1}\) transition. Although the threshold photoelectron spectrum appears at first glance to be similar to the one of the isosteric ethane, the electronic situation differs markedly, due to different orbital energies. In addition, an appearance energy AE\(_{0K}\)-(NH\(_{3}\)BH\(_{3}\), NH\(_{3}\)BH\(_{2}\)\(^{+}\))= 10.00±0.03 eV has been determined, corresponding to the loss of a hydrogen atom at the BH\(_{3}\)-site. From the data, a 0 K bond dissociation energy for the B−H bond in the cation of 71.5±3 kJ mol\(^{-1}\) was derived, whereas the one in the neutral compound has been estimated to be 419±10 kJ mol\(^{-1}\).show moreshow less

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Metadaten
Author: Domenik Schleier, Marius Gerlach, Deb Pratim Mukhopadhyay, Emil Karaev, Dorothee Schaffner, Patrick Hemberger, Ingo Fischer
URN:urn:nbn:de:bvb:20-opus-318895
Document Type:Journal article
Faculties:Fakultät für Chemie und Pharmazie / Institut für Physikalische und Theoretische Chemie
Language:English
Parent Title (English):Chemistry-A European Journal
Year of Completion:2022
Volume:28
Issue:42
Article Number:e202201378
Source:Chemistry-A European Journal 2022, 28(42):e202201378. DOI: 10.1002/chem.202201378
DOI:https://doi.org/10.1002/chem.202201378
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 541 Physikalische Chemie
Tag:Jahn–Teller effect; ammonia borane; hydrogen storage; molecular orbitals; photoelectron spectroscopy
Release Date:2023/08/16
Licence (German):License LogoCC BY-NC: Creative-Commons-Lizenz: Namensnennung, Nicht kommerziell 4.0 International