Ammonia Synthesis via an Associative Mechanism on Alkaline Earth Metal Sites of Ca3CrN3H

Yu Cao, Ekaterina Toshcheva, Walid Almaksoud, Rafia Ahmad, Tatsuya Tsumori, Rohit Rai, Ya Tang, Luigi Cavallo, Hiroshi Kageyama*, Yoji Kobayashi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Typically, transition metals are considered as the centers for the activation of dinitrogen. Here we demonstrate that the nitride hydride compound Ca3CrN3H, with robust ammonia synthesis activity, can activate dinitrogen through active sites where calcium provides the primary coordination environment. DFT calculations also reveal that an associative mechanism is favorable, distinct from the dissociative mechanism found in traditional Ru or Fe catalysts. This work shows the potential of alkaline earth metal hydride catalysts and other related 1 D hydride/electrides for ammonia synthesis.

Original languageEnglish (US)
Article numbere202300234
Issue number22
StateAccepted/In press - 2023

Bibliographical note

Funding Information:
This work was supported by the Japan Society for Promotion of Science (JSPS) the Grant‐in‐Aid for Specially Promoted Research (22H04914), JSPS Core‐to‐Core Program (Grant JPJSCCA20200004), CREST (JPMJCR20R2) and JSPS KAKENHI (21J15834). Financial support for this work was also provided by the King Abdullah University of Science and Technology (KAUST). The synchrotron X‐ray diffraction measurements were carried out by the project approval (nos. 2021 A1595 and 2021B1815).

Publisher Copyright:
© 2023 Wiley-VCH GmbH.


  • density functional calculations
  • heterogeneous catalysis
  • hydrides
  • mixed anions
  • nitrogen reduction reaction

ASJC Scopus subject areas

  • Environmental Chemistry
  • General Chemical Engineering
  • General Materials Science
  • General Energy


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