Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site
Abstract
The production of ammonia through the Haber–Bosch process is regarded as one of the most important inventions of the 20th century. Despite significant efforts in optimizing the process, it still consumes 1 to 2% of the worldwide annual energy for the high working temperatures and pressures. The design of a catalyst with a high activity at milder conditions represents another challenge for this reaction. Herein, we combine density functional theory and microkinetic modeling to illustrate a strategy to facilitate low-temperature and -pressure ammonia synthesis through modified energy-scaling relationships using a confined dual site. Our results suggest that an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst can be achieved under the same reaction conditions with the introduction of confinement. Such strategies will open pathways for the development of catalysts for the Haber–Bosch process that can operate at milder conditions and present more economically viable alternatives to current industrial solutions.
- Authors:
-
[1];
- Westlake Univ., Hangzhou (China)
- Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis
- OSTI Identifier:
- 1812264
- Alternate Identifier(s):
- OSTI ID: 1820144
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Volume: 118; Journal Issue: 30; Journal ID: ISSN 0027-8424
- Publisher:
- National Academy of Sciences
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Haber–Bosch process; milder conditions; confinement; scaling relation; microkinetic modeling
Citation Formats
Wang, Tao, and Abild-Pedersen, Frank. Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. United States: N. p., 2021.
Web. doi:10.1073/pnas.2106527118.
Wang, Tao, & Abild-Pedersen, Frank. Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. United States. https://doi.org/10.1073/pnas.2106527118
Wang, Tao, and Abild-Pedersen, Frank. Mon .
"Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site". United States. https://doi.org/10.1073/pnas.2106527118. https://www.osti.gov/servlets/purl/1812264.
@article{osti_1812264,
title = {Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site},
author = {Wang, Tao and Abild-Pedersen, Frank},
abstractNote = {The production of ammonia through the Haber–Bosch process is regarded as one of the most important inventions of the 20th century. Despite significant efforts in optimizing the process, it still consumes 1 to 2% of the worldwide annual energy for the high working temperatures and pressures. The design of a catalyst with a high activity at milder conditions represents another challenge for this reaction. Herein, we combine density functional theory and microkinetic modeling to illustrate a strategy to facilitate low-temperature and -pressure ammonia synthesis through modified energy-scaling relationships using a confined dual site. Our results suggest that an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst can be achieved under the same reaction conditions with the introduction of confinement. Such strategies will open pathways for the development of catalysts for the Haber–Bosch process that can operate at milder conditions and present more economically viable alternatives to current industrial solutions.},
doi = {10.1073/pnas.2106527118},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 30,
volume = 118,
place = {United States},
year = {Mon Jul 19 00:00:00 EDT 2021},
month = {Mon Jul 19 00:00:00 EDT 2021}
}
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