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

Author

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

Subjects
ALKALINE earth metals, RUTHENIUM catalysts, TRANSITION metals, METAL catalysts, HYDRIDES, AMMONIA
Abstract

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. [ABSTRACT FROM AUTHOR]

Published
2023
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7. Predicting the DNP-SENS efficiency in reactive heterogeneous catalysts from hydrophilicity

Author

Pump, Eva, primary, Bendjeriou-Sedjerari, Anissa, additional, Viger-Gravel, Jasmine, additional, Gajan, David, additional, Scotto, Baptiste, additional, Samantaray, Manoja K., additional, Abou-Hamad, Edy, additional, Gurinov, Andrei, additional, Almaksoud, Walid, additional, Cao, Zhen, additional, Lesage, Anne, additional, Cavallo, Luigi, additional, Emsley, Lyndon, additional, and Basset, Jean-Marie, additional

Published
2018
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