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


  • 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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