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Nano Research Energy 2023, 2: e9120068 https://doi.org/10.26599/NRE.2023.9120068
Review Article | Open Access | Issue | Published: 10 May 2023

Computational design of catalysts for ammonia synthesis

Show Author's Information Yining Zhang1,2,§,  Sha Li1,§( ),  Wei Zheng2,  Xi Wang1,3( )
Chemistry and Chemical Engineering Guangdong Laboratory, Shantou 515021, China
Institute of Molecular Plus, Tianjin University, Tianjin 300072, China
Department of Physics, School of Physical Science and Engineering, Beijing Jiaotong University, Beijing 100044, China

§ Yining Zhang and Sha Li contributed equally to this work.

Keywords:
computational modeling, ammonia synthesis, catalyst design, scaling relations
Cite this article:
Zhang Y, Li S, Zheng W, et al. Computational design of catalysts for ammonia synthesis. Nano Research Energy, 2023, 2: e9120068. https://doi.org/10.26599/NRE.2023.9120068
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Abstract Full text About this article

Ammonia plays a crucial role in agriculture and chemical engineering, and acts as a promising carbon-free transportation fuel. Catalysts design is deemed as a key to solve the restriction of energy-intensive Haber–Bosch process of ammonia production. With the development of computational modeling, computation-aided catalyst design serves as one important driving force for material innovation, saving a lot of experimental efforts based on trial and error. Computational modeling not only provides fundamental mechanistic insights into the reaction with great details regarding adsorbate geometries, electronic structures, and elementary-step energies, but also expedites the material discovery with descriptor-based catalyst design, core of which is the establishment of thermo/kinetic scaling relations. In this review, we present firstly the mechanistic understanding of ammonia synthesis and transition state scaling relations developed on pure transition-metal catalysts. We then summarize catalysts design strategies guided by alloy, size, and magnetic effects with the goal of breaking the limitations set by scaling relations to achieve better catalytic performance. Finally, future opportunities and challenges associated with computation design of optimal catalysts for ammonia synthesis are outlined.


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About this article

Computational design of catalysts for ammonia synthesis

Show Author's information Yining Zhang1,2,§, Sha Li1,§( ), Wei Zheng2, Xi Wang1,3( )
Chemistry and Chemical Engineering Guangdong Laboratory, Shantou 515021, China
Institute of Molecular Plus, Tianjin University, Tianjin 300072, China
Department of Physics, School of Physical Science and Engineering, Beijing Jiaotong University, Beijing 100044, China

§ Yining Zhang and Sha Li contributed equally to this work.

Abstract

Ammonia plays a crucial role in agriculture and chemical engineering, and acts as a promising carbon-free transportation fuel. Catalysts design is deemed as a key to solve the restriction of energy-intensive Haber–Bosch process of ammonia production. With the development of computational modeling, computation-aided catalyst design serves as one important driving force for material innovation, saving a lot of experimental efforts based on trial and error. Computational modeling not only provides fundamental mechanistic insights into the reaction with great details regarding adsorbate geometries, electronic structures, and elementary-step energies, but also expedites the material discovery with descriptor-based catalyst design, core of which is the establishment of thermo/kinetic scaling relations. In this review, we present firstly the mechanistic understanding of ammonia synthesis and transition state scaling relations developed on pure transition-metal catalysts. We then summarize catalysts design strategies guided by alloy, size, and magnetic effects with the goal of breaking the limitations set by scaling relations to achieve better catalytic performance. Finally, future opportunities and challenges associated with computation design of optimal catalysts for ammonia synthesis are outlined.

Keywords: computational modeling, ammonia synthesis, catalyst design, scaling relations

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Publication history

Received: 30 January 2023
Revised: 27 March 2023
Accepted: 01 April 2023
Published: 10 May 2023
Issue date: September 2023

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© The Author(s) 2023. Published by Tsinghua University Press.

Acknowledgements

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 91961125 and 22002085). This work was also supported by Guangdong Basic and Applied Basic Research Foundation (Nos. 2020A1515110832 and 2023A1515012816), the “Fundamental Research Funds for the Central Universities” (No. 2018JBZ107), “Key Program for International S&T Cooperation Projects of China” from the Ministry of Science and Technology of China (No. 2018YFE0124600), Chemistry and Chemical Engineering Guangdong Laboratory (Nos. 1932004 and 2011003), Science and Technology Project of Guangdong Province (No. 2020B0101370001), and the Project from China Petrochemical Corporation (No. S20L00151).

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