Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N2 Dissociation

Wang, Yuchen; Aikens, Christine M.

doi:10.1021/acs.jpca.3c00120

Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N₂ Dissociation

Journal Article · Wed Jun 28 00:00:00 EDT 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.3c00120· OSTI ID:2337765

^[1]; ^[2]

Kansas State University, Manhattan, KS (United States); Kansas State University
Kansas State University, Manhattan, KS (United States)

Dissociation of the nitrogen molecule via plasmon-enhanced catalysis using noble metal nanoparticles has been investigated both experimentally and computationally in recent years. However, the mechanism of plasmon-enhanced nitrogen dissociation is still not very clear. In this work, we apply theoretical approaches to examine the dissociation of a nitrogen molecule on atomically-thin Ag_n nanowires (n = 6, 8, 10, 12) and a Ag₁₉⁺ nanorod. Ehrenfest dynamics provides information about the motion of nuclei during the dynamics process and real-time TDDFT calculations show the electronic transitions and population of electrons over the first 10s of fs time scale. The activation and dissociation of nitrogen is typically enhanced when the electric field strength increases. However, the enhancement is not always monotonic with field strength. As the length of the Ag wire increases, nitrogen is typically easier to dissociate and thus requires lower field strengths, even though the plasmon frequency is lower. The Ag₁₉⁺ nanorod leads to faster dissociation of N₂ than the atomically-thin nanowires. Altogether, our detailed study yields insights into the mechanisms involved in plasmon-enhanced N₂ dissociation, as well as provides information about factors that can be used to improve adsorbate activation.

View Accepted Manuscript (DOE)

Research Organization:: Kansas State University, Manhattan, KS (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: SC0012273

OSTI ID:: 2337765

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 27 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

Emerging Applications of Plasmons in Driving CO ₂ Reduction and N ₂ Fixation Yang, Jianhua; Guo, Yanzhen; Lu, Wenzheng Advanced Materials, Vol. 30, Issue 48 https://doi.org/10.1002/adma.201802227	journal	July 2018
Plasmon‐Enhanced Photoelectrochemical Water Splitting for Efficient Renewable Energy Storage Mascaretti, Luca; Dutta, Aveek; Kment, Štěpán Advanced Materials, Vol. 31, Issue 31 https://doi.org/10.1002/adma.201805513	journal	December 2018
Breaking the Linear Relation in the Dissociation of Nitrogen on Iron Surfaces Liu, Dexin; Zhao, Wei; Yuan, Qinghong ChemPhysChem, Vol. 23, Issue 17 https://doi.org/10.1002/cphc.202200147	journal	June 2022
Review of Some Interesting Surface Plasmon Resonance-enhanced Properties of Noble Metal Nanoparticles and Their Applications to Biosystems Jain, Prashant K.; Huang, Xiaohua; El-Sayed, Ivan H. Plasmonics, Vol. 2, Issue 3 https://doi.org/10.1007/s11468-007-9031-1	journal	July 2007
Applications of Plasmon-Enhanced Nanocatalysis to Organic Transformations Gellé, Alexandra; Jin, Tony; de la Garza, Luis Chemical Reviews, Vol. 120, Issue 2 https://doi.org/10.1021/acs.chemrev.9b00187	journal	November 2019
Reactivity of Neutral Tantalum Sulfide Clusters Ta₃S_n (n = 0–4) with N₂ Jiang, Gui-Duo; Mou, Li-Hui; Chen, Jiao-Jiao The Journal of Physical Chemistry A, Vol. 124, Issue 38 https://doi.org/10.1021/acs.jpca.0c06462	journal	August 2020
Real-Time Electron Dynamics Study of Plasmon-Mediated Photocatalysis on an Icosahedral Al ₁₃ ^–1 Nanocluster Pandeya, Pratima; Aikens, Christine M. The Journal of Physical Chemistry A, Vol. 125, Issue 22 https://doi.org/10.1021/acs.jpca.1c02924	journal	May 2021
Theoretical Insights into Excitation-Induced Oxygen Activation on a Tetrahedral Ag₈ Cluster Kuda-Singappulige, Gowri U.; Aikens, Christine M. The Journal of Physical Chemistry A, Vol. 125, Issue 43 https://doi.org/10.1021/acs.jpca.1c05129	journal	October 2021
Theory of Plasmonic Hot-Carrier Generation and Relaxation Zhang, Yu The Journal of Physical Chemistry A, Vol. 125, Issue 41 https://doi.org/10.1021/acs.jpca.1c05837	journal	October 2021
Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires Hull, Olivia A.; Aikens, Christine M. The Journal of Physical Chemistry A, Vol. 127, Issue 10 https://doi.org/10.1021/acs.jpca.2c07531	journal	March 2023
Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire–N ₂ Systems Hull, Olivia A.; Lingerfelt, David B.; Li, Xiaosong The Journal of Physical Chemistry C, Vol. 124, Issue 38 https://doi.org/10.1021/acs.jpcc.0c02979	journal	August 2020
Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters Kuda-Singappulige, Gowri U.; Lingerfelt, David B.; Li, Xiaosong The Journal of Physical Chemistry C, Vol. 124, Issue 37 https://doi.org/10.1021/acs.jpcc.0c03160	journal	August 2020
Localized Surface Plasmon Resonance as a Tool to Study Protein Corona Formation on Nanoparticles Hooshmand, Nasrin; Thoutam, Akshaya; Anikovskiy, Max The Journal of Physical Chemistry C, Vol. 125, Issue 45 https://doi.org/10.1021/acs.jpcc.1c07409	journal	November 2021
Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires Senanayake, Ravithree D.; Lingerfelt, David B.; Kuda-Singappulige, Gowri U. The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b00296	journal	May 2019
Geometric and Electronic Effects Contributing to N₂ Dissociation Barriers on a Range of Active Sites on Ru Nanoparticles Casey-Stevens, Caitlin A.; Lambie, Stephanie G.; Ruffman, Charlie The Journal of Physical Chemistry C, Vol. 123, Issue 50 https://doi.org/10.1021/acs.jpcc.9b09563	journal	November 2019
Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules Langford, James; Xu, Xi; Yang, Yang The Journal of Physical Chemistry Letters, Vol. 12, Issue 38 https://doi.org/10.1021/acs.jpclett.1c02645	journal	September 2021
Localized Orbital Excitation Drives Bond Formation in Plasmonic Catalysis Mou, Tong; Quiroz, Jhon; Camargo, Pedro H. C. ACS Applied Materials & Interfaces, Vol. 13, Issue 50 https://doi.org/10.1021/acsami.1c21607	journal	December 2021
Core–Shell Gold/Silver Nanoparticles for Localized Surface Plasmon Resonance-Based Naked-Eye Toxin Biosensing Loiseau, Alexis; Zhang, Lu; Hu, David ACS Applied Materials & Interfaces, Vol. 11, Issue 50 https://doi.org/10.1021/acsami.9b14980	journal	November 2019
What’s so Hot about Electrons in Metal Nanoparticles? Hartland, Gregory V.; Besteiro, Lucas V.; Johns, Paul ACS Energy Letters, Vol. 2, Issue 7 https://doi.org/10.1021/acsenergylett.7b00333	journal	June 2017
Challenges in Plasmonic Catalysis Cortés, Emiliano; Besteiro, Lucas V.; Alabastri, Alessandro ACS Nano, Vol. 14, Issue 12 https://doi.org/10.1021/acsnano.0c08773	journal	December 2020
Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions Zhang, Yu; Nelson, Tammie; Tretiak, Sergei ACS Nano, Vol. 12, Issue 8 https://doi.org/10.1021/acsnano.8b03830	journal	July 2018
Plasmon-Induced Direct Hot-Carrier Transfer at Metal–Acceptor Interfaces Kumar, Priyank V.; Rossi, Tuomas P.; Marti-Dafcik, Daniel ACS Nano, Vol. 13, Issue 3 https://doi.org/10.1021/acsnano.8b08703	journal	February 2019
Silver-Based Plasmonic Catalysts for Carbon Dioxide Reduction García-García, Iker; Lovell, Emma C.; Wong, Roong Jien ACS Sustainable Chemistry & Engineering, Vol. 8, Issue 4 https://doi.org/10.1021/acssuschemeng.9b06146	journal	January 2020
Localized Surface Plasmon Resonance Sensors Mayer, Kathryn M.; Hafner, Jason H. Chemical Reviews, Vol. 111, Issue 6 https://doi.org/10.1021/cr100313v	journal	June 2011
Direct Photocatalysis by Plasmonic Nanostructures Kale, Matthew J.; Avanesian, Talin; Christopher, Phillip ACS Catalysis, Vol. 4, Issue 1 https://doi.org/10.1021/cs400993w	journal	December 2013
Photochemical Nitrogen Conversion to Ammonia in Ambient Conditions with FeMoS-Chalcogels Banerjee, Abhishek; Yuhas, Benjamin D.; Margulies, Eric A. Journal of the American Chemical Society, Vol. 137, Issue 5 https://doi.org/10.1021/ja512491v	journal	January 2015
Mechanistic Insights into Photocatalyzed H ₂ Dissociation on Au Clusters Wu, Qisheng; Zhou, Linsen; Schatz, George C. Journal of the American Chemical Society, Vol. 142, Issue 30 https://doi.org/10.1021/jacs.0c04491	journal	July 2020
Plasmon-Enhanced Photocatalytic CO ₂ Conversion within Metal–Organic Frameworks under Visible Light Choi, Kyung Min; Kim, Dohyung; Rungtaweevoranit, Bunyarat Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b11027	journal	December 2016
Excited-State N ₂ Dissociation Pathway on Fe-Functionalized Au Martirez, John Mark P.; Carter, Emily A. Journal of the American Chemical Society, Vol. 139, Issue 12 https://doi.org/10.1021/jacs.6b12301	journal	March 2017
Surface Plasmon Enabling Nitrogen Fixation in Pure Water through a Dissociative Mechanism under Mild Conditions Hu, Canyu; Chen, Xing; Jin, Jianbo Journal of the American Chemical Society, Vol. 141, Issue 19 https://doi.org/10.1021/jacs.9b01375	journal	April 2019
Theoretical Study of the Structure and Energetics of Silver Clusters Alamanova, Denitsa; Grigoryan, Valeri G.; Springborg, Michael The Journal of Physical Chemistry C, Vol. 111, Issue 34 https://doi.org/10.1021/jp0717342	journal	August 2007
Size- and Shape-Sensitive Reactivity Behavior of Al _n ( n = 2–5, 13, 30, and 100) Clusters Toward the N ₂ Molecule: A First-Principles Investigation Kulkarni, Bhakti S.; Krishnamurty, Sailaja; Pal, Sourav The Journal of Physical Chemistry C, Vol. 115, Issue 30 https://doi.org/10.1021/jp203452a	journal	July 2011
Nitrogen Adsorption, Dissociation, and Subsurface Diffusion on the Vanadium (110) Surface: A DFT Study for the Nitrogen-Selective Catalytic Membrane Application Rochana, Panithita; Lee, Kyoungjin; Wilcox, Jennifer The Journal of Physical Chemistry C, Vol. 118, Issue 8 https://doi.org/10.1021/jp411763k	journal	February 2014
Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods ^† Johnson, Hannah E.; Aikens, Christine M. The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp811075u	journal	April 2009
CO Oxidation at the Interface between Doped CeO ₂ and Supported Au Nanoclusters Kim, Hyun You; Henkelman, Graeme The Journal of Physical Chemistry Letters, Vol. 3, Issue 16 https://doi.org/10.1021/jz300631f	journal	July 2012
Plasmon-Enhanced Photoelectrochemical Water Splitting with Size-Controllable Gold Nanodot Arrays Kim, Hyung Ju; Lee, Sang Ho; Upadhye, Aniruddha A. ACS Nano, Vol. 8, Issue 10 https://doi.org/10.1021/nn504484u	journal	October 2014
Catalytic conversion of solar to chemical energy on plasmonic metal nanostructures Aslam, Umar; Rao, Vishal Govind; Chavez, Steven Nature Catalysis, Vol. 1, Issue 9 https://doi.org/10.1038/s41929-018-0138-x	journal	September 2018
Single plasmon hot carrier generation in metallic nanoparticles Román Castellanos, Lara; Hess, Ortwin; Lischner, Johannes Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0148-2	journal	May 2019
Methods for nitrogen activation by reduction and oxidation Iriawan, Haldrian; Andersen, Suzanne Z.; Zhang, Xilun Nature Reviews Methods Primers, Vol. 1, Issue 1 https://doi.org/10.1038/s43586-021-00053-y	journal	August 2021
Quantum mechanical origin of the plasmon: from molecular systems to nanoparticles Guidez, Emilie B.; Aikens, Christine M. Nanoscale, Vol. 6, Issue 20 https://doi.org/10.1039/C4NR02225D	journal	January 2014
N ₂ activation on Al metal clusters: catalyzing role of BN-doped graphene support Kumar, Deepak; Pal, Sourav; Krishnamurty, Sailaja Physical Chemistry Chemical Physics, Vol. 18, Issue 40 https://doi.org/10.1039/C6CP03342C	journal	January 2016
Hot carriers generated by plasmons: where are they generated and where do they go from there? Khurgin, Jacob B. Faraday Discussions, Vol. 214 https://doi.org/10.1039/C8FD00200B	journal	January 2019
Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect Huang, Jiaquan; Zhao, Xinyi; Huang, Xunkun Physical Chemistry Chemical Physics, Vol. 23, Issue 45 https://doi.org/10.1039/D1CP03509F	journal	January 2021
Plasmon-assisted photocatalytic CO₂ reduction on Au decorated ZrO₂ catalysts Gu, Meng; Liu, Dong; Ding, Tao Dalton Transactions, Vol. 50, Issue 18 https://doi.org/10.1039/D1DT00385B	journal	January 2021
Plasmons: untangling the classical, experimental, and quantum mechanical definitions Gieseking, Rebecca L. M. Materials Horizons, Vol. 9, Issue 1 https://doi.org/10.1039/D1MH01163D	journal	January 2022
Challenges in reduction of dinitrogen by proton and electron transfer van der Ham, Cornelis J. M.; Koper, Marc T. M.; Hetterscheid, Dennis G. H. Chem. Soc. Rev., Vol. 43, Issue 15 https://doi.org/10.1039/c4cs00085d	journal	January 2014
Surface reaction of nitrogen with liquid group III metals Romanowski, Z.; Krukowski, S.; Grzegory, I. The Journal of Chemical Physics, Vol. 114, Issue 14 https://doi.org/10.1063/1.1355984	journal	April 2001
Ab initio Ehrenfest dynamics Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 123, Issue 8 https://doi.org/10.1063/1.2008258	journal	August 2005
First-principles study of intermediate size silver clusters: Shape evolution and its impact on cluster properties Yang, M.; Jackson, K. A.; Jellinek, J. The Journal of Chemical Physics, Vol. 125, Issue 14 https://doi.org/10.1063/1.2351818	journal	October 2006
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M. The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3073302	journal	February 2009
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1 https://doi.org/10.1063/1.448799	journal	January 1985
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi Wadt, Willard R.; Hay, P. Jeffrey The Journal of Chemical Physics, Vol. 82, Issue 1 https://doi.org/10.1063/1.448800	journal	January 1985
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310 https://doi.org/10.1063/1.448975	journal	January 1985
Plasmon-induced dynamics of H ₂ splitting on a silver atomic chain Yan, Lei; Ding, Zijing; Song, Peng Applied Physics Letters, Vol. 107, Issue 8 https://doi.org/10.1063/1.4929611	journal	August 2015
Ab initio two-component Ehrenfest dynamics Ding, Feizhi; Goings, Joshua J.; Liu, Hongbin The Journal of Chemical Physics, Vol. 143, Issue 11 https://doi.org/10.1063/1.4930985	journal	September 2015
Prediction of a low-temperature N ₂ dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics Martirez, John Mark P.; Carter, Emily A. Science Advances, Vol. 3, Issue 12 https://doi.org/10.1126/sciadv.aao4710	journal	December 2017
Ammonia Synthesis from First-Principles Calculations Honkala, K. Science, Vol. 307, Issue 5709 https://doi.org/10.1126/science.1106435	journal	January 2005
Hot Charge Carrier Transmission from Plasmonic Nanostructures Christopher, Phillip; Moskovits, Martin Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-052516-044948	journal	May 2017

Similar Records

Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires

Journal Article · Wed Mar 01 19:00:00 EST 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:2337771

Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires

Journal Article · Fri Jan 01 19:00:00 EST 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1766369

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Dissociation
Electric fields
Nanowires
Nitrogen
Plasmons

Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N2 Dissociation

Citation Formats

References (58)

Similar Records

Related Subjects

Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N₂ Dissociation