Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst

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Abstract: Theoretical chemistry (DLPNO‐CCSD (T)/def2‐TZVP//M06‐2x/aug‐cc‐pVDZ) was used to design a system based on ammonia boranes catalyzed by pyrazoles with the aim of producing dihydrogen, nowadays of high interest as clean fuel. The reactivity of ammonia borane and cyclotriborazane were investigated, including catalytic activation through 1H‐pyrazole, 4‐methoxy‐1H‐pyrazole, and 4‐nitro‐1H‐pyrazole. The results point toward a catalytic cycle by which, at the same time, ammonia borane can initially store and then, through catalysis, produce dihydrogen and amino borane. Subsequently, amino borane can trimerize to form cyclotriborazane that, in presence of the same catalyst, can also produce dihydrogen. This study proposes therefore a consistent progress in using environmentally sustainable (metal free) catalysts to efficiently extract dihydrogen from small B−N bonded molecules.

Location: Deutsche Nationalbibliothek Frankfurt am Main

Extent: Online-Ressource

Language: Englisch

Bibliographic citation: Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst ; day:14 ; month:07 ; year:2023 ; extent:11
ChemPhysChem ; (14.07.2023) (gesamt 11)

Creator: Delgado Gómez, Marta
Marazzi, Marco
Elguero, José
Ferrer, Maxime
Alkorta, Ibon

DOI: 10.1002/cphc.202300214

URN: urn:nbn:de:101:1-2023071415364263764338

Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.

Last update: 14.08.2025, 10:52 AM CEST

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Delgado Gómez, Marta
Marazzi, Marco
Elguero, José
Ferrer, Maxime
Alkorta, Ibon

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Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst

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Other Objects (12)

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