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Ammonia Synthesis via an Associative Mechanism on Alkaline Earth Metal Sites of Ca<sub>3</sub>CrN<sub>3</sub>H
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- Yu Cao
- Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering Kyoto University Nishikyo-ku 615-8510 Kyoto Japan
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- Ekaterina Toshcheva
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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- Walid Almaksoud
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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- Rafia Ahmad
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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- Tatsuya Tsumori
- Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering Kyoto University Nishikyo-ku 615-8510 Kyoto Japan
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- Rohit Rai
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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- Ya Tang
- Department of Chemistry, School of Science Shanghai University No. 99, Shangda Road 200444 Shanghai P. R. China
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- Luigi Cavallo
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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- Hiroshi Kageyama
- Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering Kyoto University Nishikyo-ku 615-8510 Kyoto Japan
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- Yoji Kobayashi
- Chemistry Program KAUST Catalysis Center Division of Physical Science and Engineering King Abdullah University of Science and Technology 23955-6900 Thuwal Saudi Arabia
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Description
<jats:title>Abstract</jats:title><jats:p>Typically, transition metals are considered as the centers for the activation of dinitrogen. Here we demonstrate that the nitride hydride compound Ca<jats:sub>3</jats:sub>CrN<jats:sub>3</jats:sub>H, 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.</jats:p>
Journal
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- ChemSusChem
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ChemSusChem 16 (22), 2023-05-22
Wiley
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Keywords
Details 詳細情報について
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- CRID
- 1360298754834425344
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- ISSN
- 1864564X
- 18645631
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- HANDLE
- 10754/691915
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- Article Type
- journal article
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- Data Source
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- Crossref
- KAKEN
- OpenAIRE
