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Fuller, Jon, Fortunelli, Alessandro, Goddard, William A., An, Qi (2021) Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory. The Journal of Physical Chemistry C, 125 (51) 27919-27930 doi:10.1021/acs.jpcc.1c08829

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Reference TypeJournal (article/letter/editorial)
TitleVibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory
JournalThe Journal of Physical Chemistry C
AuthorsFuller, JonAuthor
Fortunelli, AlessandroAuthor
Goddard, William A.Author
An, QiAuthor
Year2021 (December 30)Volume125
Issue51
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcc.1c08829Search in ResearchGate
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Mindat Ref. ID13758889Long-form Identifiermindat:1:5:13758889:5
GUID0
Full ReferenceFuller, Jon, Fortunelli, Alessandro, Goddard, William A., An, Qi (2021) Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory. The Journal of Physical Chemistry C, 125 (51) 27919-27930 doi:10.1021/acs.jpcc.1c08829
Plain TextFuller, Jon, Fortunelli, Alessandro, Goddard, William A., An, Qi (2021) Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory. The Journal of Physical Chemistry C, 125 (51) 27919-27930 doi:10.1021/acs.jpcc.1c08829
In(2021, December) The Journal of Physical Chemistry C Vol. 125 (51) American Chemical Society (ACS)

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Fuller, Jon, Fortunelli, Alessandro, Goddard III, William A., An, Qi (2019) Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface. Physical Chemistry Chemical Physics, 21 (21). 11444-11454 doi:10.1039/c9cp01611b
Mcdonald, Molly, Fuller, Jon, Fortunelli, Alessandro, Goddard, William A., An, Qi (2019) Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from Quantum-Mechanics-Based Hierarchical High-Throughput Catalyst Screening. The Journal of Physical Chemistry C, 123 (28). 17375-17383 doi:10.1021/acs.jpcc.9b04386
Fuller, Jon, Fortunelli, Alessandro, Goddard, William A., An, Qi (2020) Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface. Chemistry of Materials, 32 (23) 9914-9924 doi:10.1021/acs.chemmater.0c02701
Roongcharoen, Thantip, Sementa, Luca, Fortunelli, Alessandro (2025) Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight. The Journal of Physical Chemistry C, 129 (8). doi:10.1021/acs.jpcc.4c06657
He, Yi, Shen, Yidi, Tang, Bin, An, Qi (2023) Raman Spectroscopy Signatures of Boron-Rich Superhard Materials from Density Functional Theory. The Journal of Physical Chemistry C, 127 (4) 2104-2115 doi:10.1021/acs.jpcc.2c08606
Baachaoui, Sabrine, Aldulaijan, Sarah, Sementa, Luca, Fortunelli, Alessandro, Dhouib, Adnene, Raouafi, Noureddine (2021) Density Functional Theory Investigation of Graphene Functionalization with Activated Carbenes and Its Application in the Sensing of Heavy Metallic Cations. The Journal of Physical Chemistry C, 125 (48) 26418-26428 doi:10.1021/acs.jpcc.1c07247
Qian, Jin, An, Qi, Fortunelli, Alessandro, Nielsen, Robert J., Goddard, William A. (2018) Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface. Journal Of The American Chemical Society, 140 (20) 6288-6297 doi:10.1021/jacs.7b13409
An, Qi, Mcdonald, Molly, Fortunelli, Alessandro, Goddard, William A. (2020) Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures. Journal of the American Chemical Society, 142 (18) 8223-8232 doi:10.1021/jacs.9b13996
Faglioni, Francesco, Merinov, Boris V., Goddard, William A. (2016) Room-Temperature Lithium Phases from Density Functional Theory. The Journal of Physical Chemistry C, 120 (48). 27104-27108 doi:10.1021/acs.jpcc.6b08168
Nasrallah, Ali, Engel, Julien, A Catlow, C. Richard, Willock, David J. (2021) Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces. The Journal of Physical Chemistry C, 125 (34) 18770-18785 doi:10.1021/acs.jpcc.1c06206
Guerrero, Enrique, Karkee, Rijan, Strubbe, David A. (2021) Phase Stability and Raman/IR Signatures of Ni-Doped MoS2 from Density Functional Theory Studies. The Journal of Physical Chemistry C, 125 (24) 13401-13412 doi:10.1021/acs.jpcc.1c02974
 
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