Reduction of N 2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics

Musgrave, Charles B.; Morozov, Sergey; Schinski, William L.; Goddard, William A.

doi:10.1021/acs.jpclett.0c03467

Reduction of N ₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics

Journal Article · 09 February 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.0c03467· OSTI ID:1853748

^[1]; ^[1]; Schinski, William L. ^[1]; ^[1]

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States

Not provided.

Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0021266

OSTI ID:: 1853748

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 6; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (33)

A Roadmap to the Ammonia Economy MacFarlane, Douglas R.; Cherepanov, Pavel V.; Choi, Jaecheol Joule, Vol. 4, Issue 6 https://doi.org/10.1016/j.joule.2020.04.004	journal	June 2020
Ammonia as a Renewable Energy Transportation Media Giddey, S.; Badwal, S. P. S.; Munnings, C. ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 11 https://doi.org/10.1021/acssuschemeng.7b02219	journal	October 2017
A role for ammonia in the hydrogen economy Avery, W. International Journal of Hydrogen Energy, Vol. 13, Issue 12 https://doi.org/10.1016/0360-3199(88)90037-7	journal	January 1988
Ammonia and related chemicals as potential indirect hydrogen storage materials Lan, Rong; Irvine, John T. S.; Tao, Shanwen International Journal of Hydrogen Energy, Vol. 37, Issue 2 https://doi.org/10.1016/j.ijhydene.2011.10.004	journal	January 2012
A general framework for the assessment of solar fuel technologies Herron, Jeffrey A.; Kim, Jiyong; Upadhye, Aniruddha A. Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE01958J	journal	January 2015
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process Vojvodic, Aleksandra; Medford, Andrew James; Studt, Felix Chemical Physics Letters, Vol. 598 https://doi.org/10.1016/j.cplett.2014.03.003	journal	April 2014
Evaluation of the economic and environmental impact of combining dry reforming with steam reforming of methane Gangadharan, Preeti; Kanchi, Krishna C.; Lou, Helen H. Chemical Engineering Research and Design, Vol. 90, Issue 11 https://doi.org/10.1016/j.cherd.2012.04.008	journal	November 2012
QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis An, Qi; Shen, Yidi; Fortunelli, Alessandro Journal of the American Chemical Society, Vol. 140, Issue 50 https://doi.org/10.1021/jacs.8b10499	journal	November 2018
Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures An, Qi; Mcdonald, Molly; Fortunelli, Alessandro Journal of the American Chemical Society, Vol. 142, Issue 18 https://doi.org/10.1021/jacs.9b13996	journal	April 2020
Catalysts for nitrogen reduction to ammonia Foster, Shelby L.; Bakovic, Sergio I. Perez; Duda, Royce D. Nature Catalysis, Vol. 1, Issue 7 https://doi.org/10.1038/s41929-018-0092-7	journal	July 2018
Catalytic Ammonia Synthesis: Fundamentals and Practice Jennings, J. R. Fundamental and Applied Catalysis https://doi.org/10.1007/978-1-4757-9592-9	book	January 1991
Beyond fossil fuel–driven nitrogen transformations Chen, Jingguang G.; Crooks, Richard M.; Seefeldt, Lance C. Science, Vol. 360, Issue 6391 https://doi.org/10.1126/science.aar6611	journal	May 2018
A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions Cui, Xiaoyang; Tang, Cheng; Zhang, Qiang Advanced Energy Materials, Vol. 8, Issue 22 https://doi.org/10.1002/aenm.201800369	journal	May 2018
Electrochemical synthesis of ammonia as a potential alternative to the Haber–Bosch process Soloveichik, Grigorii Nature Catalysis, Vol. 2, Issue 5 https://doi.org/10.1038/s41929-019-0280-0	journal	May 2019
Review of electrochemical ammonia production technologies and materials Giddey, S.; Badwal, S. P. S.; Kulkarni, A. International Journal of Hydrogen Energy, Vol. 38, Issue 34 https://doi.org/10.1016/j.ijhydene.2013.09.054	journal	November 2013
Electrochemical synthesis of ammonia in molten salts Yang, Jiarong; Weng, Wei; Xiao, Wei Journal of Energy Chemistry, Vol. 43 https://doi.org/10.1016/j.jechem.2019.09.006	journal	April 2020
Electrochemical Synthesis of Ammonia in Molten Salt Electrolyte Using Hydrogen and Nitrogen at Ambient Pressure Bicer, Yusuf; Dincer, Ibrahim Journal of The Electrochemical Society, Vol. 164, Issue 8 https://doi.org/10.1149/2.0091708jes	journal	January 2017
Ammonia synthesis by N2 and steam electrolysis in molten hydroxide suspensions of nanoscale Fe2O3 Licht, S.; Cui, B.; Wang, B. Science, Vol. 345, Issue 6197 https://doi.org/10.1126/science.1254234	journal	August 2014
Electrolytic Synthesis of Ammonia in Molten Salts under Atmospheric Pressure Murakami, Tsuyoshi; Nishikiori, Tokujiro; Nohira, Toshiyuki Journal of the American Chemical Society, Vol. 125, Issue 2 https://doi.org/10.1021/ja028891t	journal	January 2003
Electrolytic ammonia synthesis from water and nitrogen gas in molten salt under atmospheric pressure Murakami, Tsuyoshi; Nohira, Toshiyuki; Goto, Takuya Electrochimica Acta, Vol. 50, Issue 27 https://doi.org/10.1016/j.electacta.2005.03.023	journal	September 2005
Electrolytic Synthesis of Ammonia from Water and Nitrogen under Atmospheric Pressure Using a Boron-Doped Diamond Electrode as a Nonconsumable Anode Murakami, Tsuyoshi; Nohira, Toshiyuki; Araki, Yasuhiro Electrochemical and Solid-State Letters, Vol. 10, Issue 4 https://doi.org/10.1149/1.2437674	journal	January 2007
Non-aqueous gas diffusion electrodes for rapid ammonia synthesis from nitrogen and water-splitting-derived hydrogen Lazouski, Nikifar; Chung, Minju; Williams, Kindle Nature Catalysis, Vol. 3, Issue 5 https://doi.org/10.1038/s41929-020-0455-8	journal	May 2020
High rate and stable cycling of lithium metal anode Qian, Jiangfeng; Henderson, Wesley A.; Xu, Wu Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7362	journal	February 2015
Lithium-Ion Conducting Electrolyte Salts for Lithium Batteries Aravindan, Vanchiappan; Gnanaraj, Joe; Madhavi, Srinivasan Chemistry - A European Journal, Vol. 17, Issue 51 https://doi.org/10.1002/chem.201101486	journal	November 2011
Modeling Dinitrogen Activation by Lithium: A Mechanistic Investigation of the Cleavage of N ₂ by Stepwise Insertion into Small Lithium Clusters Roy, Debjani; Navarro-Vazquez, Armando; Schleyer, Paul. v. R. Journal of the American Chemical Society, Vol. 131, Issue 36 https://doi.org/10.1021/ja902980j	journal	August 2009
Infrared matrix and theoretical studies of the reduction of molecular nitrogen by lithium atoms Spiker, Robert C.; Andrews, Lester; Trindle, Carl Journal of the American Chemical Society, Vol. 94, Issue 7 https://doi.org/10.1021/ja00762a034	journal	April 1972
Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics Ludwig, Thomas; Singh, Aayush R.; Nørskov, Jens K. The Journal of Physical Chemistry C, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpcc.0c09108	journal	November 2020
Ionic Conductivity of Lithium Orthosilicate—Lithium Phosphate Solid Solutions Hu, Y. -W. Journal of The Electrochemical Society, Vol. 124, Issue 8 https://doi.org/10.1149/1.2133537	journal	January 1977
Forces in Molecules Feynman, R. P. Physical Review, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRev.56.340	journal	August 1939
Heterogeneous photocatalyst materials for water splitting Kudo, Akihiko; Miseki, Yugo Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B800489G	journal	January 2009
Polymer membranes for high temperature proton exchange membrane fuel cell: Recent advances and challenges Bose, Saswata; Kuila, Tapas; Nguyen, Thi Xuan Hien Progress in Polymer Science, Vol. 36, Issue 6 https://doi.org/10.1016/j.progpolymsci.2011.01.003	journal	June 2011
A review and perspective of efficient hydrogen generation via solar thermal water splitting: A review and perspective of efficient hydrogen generation Muhich, Christopher L.; Ehrhart, Brian D.; Al-Shankiti, Ibraheam Wiley Interdisciplinary Reviews: Energy and Environment, Vol. 5, Issue 3 https://doi.org/10.1002/wene.174	journal	May 2015
Direct coupling of an electrolyser to a solar PV system for generating hydrogen Clarke, R. E.; Giddey, S.; Ciacchi, F. T. International Journal of Hydrogen Energy, Vol. 34, Issue 6 https://doi.org/10.1016/j.ijhydene.2009.01.053	journal	March 2009

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Reduction of N ₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics