Effect of Functional Group-Modified UiO-66 on the Dehydrogenation of Ammonia Borane

TY - JOUR

T1 - Effect of Functional Group-Modified UiO-66 on the Dehydrogenation of Ammonia Borane

AU - Xi, Senliang

AU - Xu, Dawei

AU - Chen, Renzeng

AU - Yao, Wenhao

AU - Wu, Wenying

AU - Zhang, Teng

AU - Yu, Liang

N1 - Publisher Copyright: © 2025 by the authors.

PY - 2025/4

Y1 - 2025/4

N2 - Ammonia borane (AB) has attracted much attention in the field of solid-state hydrogen storage due to its high hydrogen storage capacity. Nanoconfinement in UiO-66 can reduce the hydrogen release temperature. In particular, terephthalic acid was used as a linker to further improve the dehydrogenation properties through the modification of -NH2, -OH, -NO2, -Br, and -F groups. The hydrogen release content of 0.5AB/UiO-66 was 1.98 wt.%, whereas the hydrogen release content of UiO-66-2OH modified by -OH groups increased to 3.85 wt.%. The non-covalent interaction results show that -NH2 and -OH preferred adsorption with -BH3, and the H in -NH2 and -OH were able to interact directly with the H in AB to modify the dehydrogenation process of AB, whereas -NO2, -Br, and -F indirectly affected the charge density of hydrogen atoms in AB to alter the dehydrogenation property of AB. The modification of functional groups provides a theoretical basis for the design of high-performance MOF nanoconfinement AB composite hydrogen storage materials.

AB - Ammonia borane (AB) has attracted much attention in the field of solid-state hydrogen storage due to its high hydrogen storage capacity. Nanoconfinement in UiO-66 can reduce the hydrogen release temperature. In particular, terephthalic acid was used as a linker to further improve the dehydrogenation properties through the modification of -NH2, -OH, -NO2, -Br, and -F groups. The hydrogen release content of 0.5AB/UiO-66 was 1.98 wt.%, whereas the hydrogen release content of UiO-66-2OH modified by -OH groups increased to 3.85 wt.%. The non-covalent interaction results show that -NH2 and -OH preferred adsorption with -BH3, and the H in -NH2 and -OH were able to interact directly with the H in AB to modify the dehydrogenation process of AB, whereas -NO2, -Br, and -F indirectly affected the charge density of hydrogen atoms in AB to alter the dehydrogenation property of AB. The modification of functional groups provides a theoretical basis for the design of high-performance MOF nanoconfinement AB composite hydrogen storage materials.

KW - ammonia borane

KW - dehydrogenation

KW - functional group

KW - metal–organic frameworks

KW - nanoconfinement

UR - https://www.scopus.com/pages/publications/105002211594

U2 - 10.3390/molecules30071487

DO - 10.3390/molecules30071487

M3 - Article

AN - SCOPUS:105002211594

SN - 1420-3049

VL - 30

JO - Molecules

JF - Molecules

IS - 7

M1 - 1487

ER -