Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics
Abstract
The dissociation of molecular nitrogen in lithium is of interest for several promising technologies, such as the catalytic synthesis of ammonia in ambient or mild conditions. In this work we simulate nitrogen dissociation in the lithium BCC (110) surface at ambient and elevated temperatures using density functional theory (DFT) metadynamics simulations. The rate constants at temperatures of 300, 400, and 500 K are calculated by statistical analysis of the reaction time distributions from the accelerated simulations. This approach finds and estimates rate constants for transition pathways out of the initial state; the required input is the stable initial state and a reasonable choice of collective variable. A single collective variable is used in this case: the N–N distance. The results are robust to changes in metadynamics parameters, and the reaction time distributions follow the expected exponential distribution. We show that the metadynamics-derived rate constants are in agreement with results from the conventional harmonic approximation approach using a climbing image nudged elastic band (NEB) transition state search. The reaction barriers from metadynamics and the NEB/harmonic approximation agree to within 0.02–0.04 eV at all temperatures studied. This paper demonstrates that the harmonic approximation provides an accurate description of the rate constants formore »
- Authors:
-
[1];
[1];
[2]
- SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
- Technical Univ. of Denmark, Kongens Lyngby (Denmark)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1768395
- Grant/Contract Number:
- AC02-76SF00515; 9455; FG02-97ER25308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 124; Journal Issue: 48; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; free energy; kinetic parameters; approximation; chemical reactions; lithium
Citation Formats
Ludwig, Thomas, Singh, Aayush R., and Nørskov, Jens K. Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics. United States: N. p., 2020.
Web. doi:10.1021/acs.jpcc.0c09108.
Ludwig, Thomas, Singh, Aayush R., & Nørskov, Jens K. Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics. United States. https://doi.org/10.1021/acs.jpcc.0c09108
Ludwig, Thomas, Singh, Aayush R., and Nørskov, Jens K. Thu .
"Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics". United States. https://doi.org/10.1021/acs.jpcc.0c09108. https://www.osti.gov/servlets/purl/1768395.
@article{osti_1768395,
title = {Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics},
author = {Ludwig, Thomas and Singh, Aayush R. and Nørskov, Jens K.},
abstractNote = {The dissociation of molecular nitrogen in lithium is of interest for several promising technologies, such as the catalytic synthesis of ammonia in ambient or mild conditions. In this work we simulate nitrogen dissociation in the lithium BCC (110) surface at ambient and elevated temperatures using density functional theory (DFT) metadynamics simulations. The rate constants at temperatures of 300, 400, and 500 K are calculated by statistical analysis of the reaction time distributions from the accelerated simulations. This approach finds and estimates rate constants for transition pathways out of the initial state; the required input is the stable initial state and a reasonable choice of collective variable. A single collective variable is used in this case: the N–N distance. The results are robust to changes in metadynamics parameters, and the reaction time distributions follow the expected exponential distribution. We show that the metadynamics-derived rate constants are in agreement with results from the conventional harmonic approximation approach using a climbing image nudged elastic band (NEB) transition state search. The reaction barriers from metadynamics and the NEB/harmonic approximation agree to within 0.02–0.04 eV at all temperatures studied. This paper demonstrates that the harmonic approximation provides an accurate description of the rate constants for nitrogen dissociation in lithium metal, even at temperatures near or above the melting point of lithium, lending credence to previous and future theoretical studies using this approximation. Moreover, this work demonstrates a step toward the automated exploration and discovery of reaction mechanisms and associated rate constants for elementary surface-catalyzed reactions using DFT-based metadynamics.},
doi = {10.1021/acs.jpcc.0c09108},
journal = {Journal of Physical Chemistry. C},
number = 48,
volume = 124,
place = {United States},
year = {Thu Nov 19 00:00:00 EST 2020},
month = {Thu Nov 19 00:00:00 EST 2020}
}
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Works referenced in this record:
Quantum chemistry of small clusters of elements of groups Ia, Ib, and IIa: fundamental concepts, predictions, and interpretation of experiments
journal, July 1991
- Bonacic-Koutecky, Vlasta.; Fantucci, Piercarlo.; Koutecky, Jaroslav.
- Chemical Reviews, Vol. 91, Issue 5
Mechanism of Novel Reaction from LiNH 2 and LiH to Li 2 NH and H 2 as a Promising Hydrogen Storage System
journal, June 2004
- Ichikawa, Takayuki; Hanada, Nobuko; Isobe, Shigehito
- The Journal of Physical Chemistry B, Vol. 108, Issue 23
Pseudo catalytic ammonia synthesis by lithium–tin alloy
journal, February 2020
- Yamaguchi, Toshiro; Shinzato, Keita; Yamamoto, Kyohei
- International Journal of Hydrogen Energy, Vol. 45, Issue 11
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process
journal, April 2014
- Vojvodic, Aleksandra; Medford, Andrew James; Studt, Felix
- Chemical Physics Letters, Vol. 598
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Anharmonicity and the low-temperature phase in lithium metal
journal, July 1980
- McCarthy, C. M.; Tompson, C. W.; Werner, S. A.
- Physical Review B, Vol. 22, Issue 2
On the Kolmogorov-Smirnov Test for the Exponential Distribution with Mean Unknown
journal, March 1969
- Lilliefors, Hubert W.
- Journal of the American Statistical Association, Vol. 64, Issue 325
Lithium nitrides as sustainable energy materials
journal, January 2008
- Gregory, Duncan H.
- The Chemical Record, Vol. 8, Issue 4
Simulating rare events in equilibrium or nonequilibrium stochastic systems
journal, January 2006
- Allen, Rosalind J.; Frenkel, Daan; ten Wolde, Pieter Rein
- The Journal of Chemical Physics, Vol. 124, Issue 2
Assessing the Reliability of the Dynamics Reconstructed from Metadynamics
journal, March 2014
- Salvalaglio, Matteo; Tiwary, Pratyush; Parrinello, Michele
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997
- Voter, Arthur F.
- Physical Review Letters, Vol. 78, Issue 20
Nitrogen Dissociation via Reaction with Lithium Alloys
journal, March 2017
- Yamaguchi, Shotaro; Ichikawa, Takayuki; Wang, Yongming
- ACS Omega, Vol. 2, Issue 3
Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes
journal, November 2010
- Hara, Shotaro; Li, Ju
- Physical Review B, Vol. 82, Issue 18
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
journal, October 2002
- Bolhuis, Peter G.; Chandler, David; Dellago, Christoph
- Annual Review of Physical Chemistry, Vol. 53, Issue 1
Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO
journal, March 1997
- Jones, R. O.; Lichtenstein, A. I.; Hutter, J.
- The Journal of Chemical Physics, Vol. 106, Issue 11
Biasing a transition state search to locate multiple reaction pathways
journal, June 2003
- Peters, Baron; Liang, WanZhen; Bell, Alexis T.
- The Journal of Chemical Physics, Vol. 118, Issue 21
Evolving Structural Diversity and Metallicity in Compressed Lithium Azide
journal, September 2013
- Prasad, Dasari L. V. K.; Ashcroft, N. W.; Hoffmann, Roald
- The Journal of Physical Chemistry C, Vol. 117, Issue 40
Interaction of hydrogen with metal nitrides and imides
journal, November 2002
- Chen, Ping; Xiong, Zhitao; Luo, Jizhong
- Nature, Vol. 420, Issue 6913, p. 302-304
Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation
journal, April 2019
- Pramanik, Debabrata; Smith, Zachary; Kells, Adam
- The Journal of Physical Chemistry B, Vol. 123, Issue 17
Density functional theory study of some structural and energetic properties of small lithium clusters
journal, December 1996
- Gardet, Georges; Rogemond, François; Chermette, Henry
- The Journal of Chemical Physics, Vol. 105, Issue 22
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations
journal, January 2016
- Fleming, Kelly L.; Tiwary, Pratyush; Pfaendtner, Jim
- The Journal of Physical Chemistry A, Vol. 120, Issue 2
First-principles studies of the thermodynamic properties of bulk Li
journal, March 1997
- Staikov, P.; Kara, A.; Rahman, T. S.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 10
First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting
journal, May 2010
- Hernández, E. R.; Rodriguez-Prieto, A.; Bergara, A.
- Physical Review Letters, Vol. 104, Issue 18
Discovering chemistry with an ab initio nanoreactor
journal, November 2014
- Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert
- Nature Chemistry, Vol. 6, Issue 12
Lithium nitride and related materials case study of the use of modern solid state research techniques☆
journal, July 1982
- Rabenau, A.
- Solid State Ionics, Vol. 6, Issue 4
Theoretical study of the structure of lithium clusters
journal, November 2003
- Fournier, René; Bo Yi Cheng, Joey; Wong, Anna
- The Journal of Chemical Physics, Vol. 119, Issue 18
Identifying Active Sites for CO 2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations
journal, June 2019
- Chen, Yalu; Huang, Yufeng; Cheng, Tao
- Journal of the American Chemical Society, Vol. 141, Issue 29
Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches
journal, August 2020
- Jay, Antoine; Huet, Christophe; Salles, Nicolas
- Journal of Chemical Theory and Computation, Vol. 16, Issue 10
A method to calculate the probability distribution for systems with large energy barriers
journal, December 1996
- Engkvist, Ola; Karlström, Gunnar
- Chemical Physics, Vol. 213, Issue 1-3
Frequency adaptive metadynamics for the calculation of rare-event kinetics
journal, August 2018
- Wang, Yong; Valsson, Omar; Tiwary, Pratyush
- The Journal of Chemical Physics, Vol. 149, Issue 7
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Anode performance of a new layered nitride Li3 − xCoxN (x = 0.2–0.6)
journal, October 1997
- Shodai, T.; Okada, S.; Tobishima, S.
- Journal of Power Sources, Vol. 68, Issue 2
Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process
journal, June 2012
- Shang, Cheng; Liu, Zhi-Pan
- Journal of Chemical Theory and Computation, Vol. 8, Issue 7
Erroneous Rates and False Statistical Confirmations from Infrequent Metadynamics and Other Equivalent Violations of the Hyperdynamics Paradigm
journal, November 2018
- Dickson, Bradley M.
- Journal of Chemical Theory and Computation, Vol. 15, Issue 1
Electrochemical synthesis of ammonia as a potential alternative to the Haber–Bosch process
journal, May 2019
- Soloveichik, Grigorii
- Nature Catalysis, Vol. 2, Issue 5
The Kolmogorov-Smirnov Test for Goodness of Fit
journal, March 1951
- Massey, Frank J.
- Journal of the American Statistical Association, Vol. 46, Issue 253
Accelerated molecular dynamics with the bond-boost method
journal, September 2003
- Miron, Radu A.; Fichthorn, Kristen A.
- The Journal of Chemical Physics, Vol. 119, Issue 12
Comparison of methods for finding saddle points without knowledge of the final states
journal, November 2004
- Olsen, R. A.; Kroes, G. J.; Henkelman, G.
- The Journal of Chemical Physics, Vol. 121, Issue 20
Supramolecular Catalysis of m -Xylene Isomerization by Cucurbiturils: Transition State Stabilization, Vibrational Coupling, and Dynamic Binding Equilibrium
journal, April 2020
- Lambert, Hugues; Zhang, Yong-Wei; Lee, Tung-Chun
- The Journal of Physical Chemistry C
Elaborating transition interface sampling methods
journal, May 2005
- van Erp, Titus S.; Bolhuis, Peter G.
- Journal of Computational Physics, Vol. 205, Issue 1
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles studies of self-diffusion processes on metallic lithium surfaces
journal, January 2019
- Gaissmaier, Daniel; Fantauzzi, Donato; Jacob, Timo
- The Journal of Chemical Physics, Vol. 150, Issue 4
Non-aqueous gas diffusion electrodes for rapid ammonia synthesis from nitrogen and water-splitting-derived hydrogen
journal, May 2020
- Lazouski, Nikifar; Chung, Minju; Williams, Kindle
- Nature Catalysis, Vol. 3, Issue 5
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003
- Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele
- Physical Review Letters, Vol. 90, Issue 23
Finding Free-Energy Landmarks of Chemical Reactions
journal, October 2018
- Shiga, Motoyuki; Tuckerman, Mark E.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 21
Prospects and Challenges for Solar Fertilizers
journal, July 2019
- Comer, Benjamin M.; Fuentes, Porfirio; Dimkpa, Christian O.
- Joule, Vol. 3, Issue 7
Constrained reaction coordinate dynamics for the simulation of rare events
journal, April 1989
- Carter, E. A.; Ciccotti, Giovanni; Hynes, James T.
- Chemical Physics Letters, Vol. 156, Issue 5
Hyperdynamics boost factor achievable with an ideal bias potential
journal, August 2015
- Huang, Chen; Perez, Danny; Voter, Arthur F.
- The Journal of Chemical Physics, Vol. 143, Issue 7
Layered lithium transition metal nitrides as novel anodes for lithium secondary batteries
journal, September 2004
- Liu, Yu; Horikawa, Kumi; Fujiyosi, Minako
- Electrochimica Acta, Vol. 49, Issue 21
The role of quantum and thermal fluctuations upon properties of lithium clusters
journal, September 1999
- Rousseau, Roger; Marx, Dominik
- The Journal of Chemical Physics, Vol. 111, Issue 11
Metadynamics: Metadynamics
journal, February 2011
- Barducci, Alessandro; Bonomi, Massimiliano; Parrinello, Michele
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5
Collective dynamics in liquid lithium, sodium, and aluminum
journal, January 2003
- Singh, Shaminder; Tankeshwar, K.
- Physical Review E, Vol. 67, Issue 1
DFT-based Metadynamics simulation of proton diffusion in tetragonal zirconia at 1500 K
journal, April 2015
- Rabone, Jeremy; Van Uffelen, Paul
- Journal of Nuclear Materials, Vol. 459
Quantum and isotope effects in lithium metal
journal, June 2017
- Ackland, Graeme J.; Dunuwille, Mihindra; Martinez-Canales, Miguel
- Science, Vol. 356, Issue 6344
A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction
journal, January 2012
- Skúlason, Egill; Bligaard, Thomas; Gudmundsdóttir, Sigrídur
- Phys. Chem. Chem. Phys., Vol. 14, Issue 3
Novel lithium-nitrogen compounds at ambient and high pressures
journal, September 2015
- Shen, Yanqing; Oganov, Artem R.; Qian, Guangri
- Scientific Reports, Vol. 5, Issue 1
Constant Temperature Molecular Dynamics Methods
journal, January 1991
- Nosé, Shuichi
- Progress of Theoretical Physics Supplement, Vol. 103
Ab initio study of the low-temperature phases of lithium imide
journal, November 2010
- Mueller, Tim; Ceder, Gerbrand
- Physical Review B, Vol. 82, Issue 17
Lithium-mediated electrochemical reduction of high pressure N2 to NH3
journal, March 1994
- Tsuneto, Akira; Kudo, Akihiko; Sakata, Tadayoshi
- Journal of Electroanalytical Chemistry, Vol. 367, Issue 1-2
Predicting slow structural transitions in macromolecular systems: Conformational flooding
journal, September 1995
- Grubmüller, Helmut
- Physical Review E, Vol. 52, Issue 3
Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
journal, February 2012
- Ishii, Akio; Ogata, Shigenobu; Kimizuka, Hajime
- Physical Review B, Vol. 85, Issue 6
Recent progress towards the electrosynthesis of ammonia from sustainable resources
journal, May 2017
- Shipman, Michael A.; Symes, Mark D.
- Catalysis Today, Vol. 286
Electrochemical Synthesis of Ammonia from Water and Nitrogen: A Lithium-Mediated Approach Using Lithium-Ion Conducting Glass Ceramics
journal, November 2017
- Kim, Kwiyong; Lee, Seung Jong; Kim, Dong-Yeon
- ChemSusChem, Vol. 11, Issue 1
Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics
journal, August 2012
- Pierce, Levi C. T.; Salomon-Ferrer, Romelia; Augusto F. de Oliveira, Cesar
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
A Trajectory-Based Method to Explore Reaction Mechanisms
journal, November 2018
- Vázquez, Saulo; Otero, Xose; Martinez-Nunez, Emilio
- Molecules, Vol. 23, Issue 12
Fluctuations and Bonding in Lithium Clusters
journal, March 1998
- Rousseau, Roger; Marx, Dominik
- Physical Review Letters, Vol. 80, Issue 12
Reversible Nitrogen Fixation Based on a Rechargeable Lithium-Nitrogen Battery for Energy Storage
journal, April 2017
- Ma, Jin-Ling; Bao, Di; Shi, Miao-Miao
- Chem, Vol. 2, Issue 4
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds
journal, September 2015
- Bal, Kristof M.; Neyts, Erik C.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10
Free energy from constrained molecular dynamics
journal, November 1998
- Sprik, Michiel; Ciccotti, Giovanni
- The Journal of Chemical Physics, Vol. 109, Issue 18
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †
journal, April 2005
- Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
- The Journal of Physical Chemistry B, Vol. 109, Issue 14
Structural and vibrational properties of lithium under ambient conditions within density functional theory
journal, January 2019
- Hutcheon, Michael; Needs, Richard
- Physical Review B, Vol. 99, Issue 1
The atomic simulation environment—a Python library for working with atoms
journal, June 2017
- Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob
- Journal of Physics: Condensed Matter, Vol. 29, Issue 27
Quantum-solid behavior and the electronic structure of the light alkali metals
journal, May 1989
- Ashcroft, N. W.
- Physical Review B, Vol. 39, Issue 15
Using metadynamics to explore complex free-energy landscapes
journal, March 2020
- Bussi, Giovanni; Laio, Alessandro
- Nature Reviews Physics, Vol. 2, Issue 4
Crystalline LiN 5 Predicted from First-Principles as a Possible High-Energy Material
journal, June 2015
- Peng, Feng; Yao, Yansun; Liu, Hanyu
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 12
A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements
journal, May 2019
- Andersen, Suzanne Z.; Čolić, Viktor; Yang, Sungeun
- Nature, Vol. 570, Issue 7762
Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions
journal, February 2011
- Brüssel, Marc; Di Dio, Philipp J.; Muñiz, Kilian
- International Journal of Molecular Sciences, Vol. 12, Issue 2
Lithium secondary batteries using a lithium cobalt nitride, Li2.6Co0.4N, as the anode
journal, May 2000
- Takeda, Y.
- Solid State Ionics, Vol. 130, Issue 1-2
Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8
journal, January 2017
- Callegari, Donatella; Lodola, Alessio; Pala, Daniele
- Journal of Chemical Information and Modeling, Vol. 57, Issue 2
Adsorption and dissociation of hydrogen on MgO surface: A first-principles study
journal, July 2009
- Wu, Guangxin; Zhang, Jieyu; Wu, Yongquan
- Journal of Alloys and Compounds, Vol. 480, Issue 2
Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps
journal, January 2015
- Tiwary, Pratyush; Limongelli, Vittorio; Salvalaglio, Matteo
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 5
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Beyond fossil fuel–driven nitrogen transformations
journal, May 2018
- Chen, Jingguang G.; Crooks, Richard M.; Seefeldt, Lance C.
- Science, Vol. 360, Issue 6391
Automated discovery of chemically reasonable elementary reaction steps
journal, March 2013
- Zimmerman, Paul M.
- Journal of Computational Chemistry, Vol. 34, Issue 16
The melting point of lithium: an orbital-free first-principles molecular dynamics study
journal, December 2013
- Chen, Mohan; Hung, Linda; Huang, Chen
- Molecular Physics, Vol. 111, Issue 22-23
Prediction of a low-temperature N 2 dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics
journal, December 2017
- Martirez, John Mark P.; Carter, Emily A.
- Science Advances, Vol. 3, Issue 12
Molecular dynamics simulations at constant pressure and/or temperature
journal, February 1980
- Andersen, Hans C.
- The Journal of Chemical Physics, Vol. 72, Issue 4
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
journal, July 2019
- Réocreux, R.; Girel, É.; Clabaut, P.
- Nature Communications, Vol. 10, Issue 1
Strategies toward Selective Electrochemical Ammonia Synthesis
journal, July 2019
- Singh, Aayush R.; Rohr, Brian A.; Statt, Michael J.
- ACS Catalysis, Vol. 9, Issue 9
Increasing stability, efficiency, and fundamental understanding of lithium-mediated electrochemical nitrogen reduction
journal, January 2020
- Andersen, Suzanne Z.; Statt, Michael J.; Bukas, Vanessa J.
- Energy & Environmental Science, Vol. 13, Issue 11
Variational Flooding Study of a S N 2 Reaction
journal, January 2017
- Piccini, GiovanniMaria; McCarty, James J.; Valsson, Omar
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 3
SciPy 1.0: fundamental algorithms for scientific computing in Python
journal, February 2020
- Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E.
- Nature Methods
Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation
journal, March 2020
- Katin, K. P.; Grishakov, K. S.; Podlivaev, A. I.
- Journal of Chemical Theory and Computation, Vol. 16, Issue 4
Practical hyperdynamics method for systems with large changes in potential energy
journal, December 2014
- Hirai, Hirotoshi
- The Journal of Chemical Physics, Vol. 141, Issue 23
Studying functional dynamics in bio-molecules using accelerated molecular dynamics
journal, January 2011
- Markwick, Phineus R. L.; McCammon, J. Andrew
- Physical Chemistry Chemical Physics, Vol. 13, Issue 45
Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
journal, June 2004
- Hamelberg, Donald; Mongan, John; McCammon, J. Andrew
- The Journal of Chemical Physics, Vol. 120, Issue 24
Understanding Continuous Lithium-Mediated Electrochemical Nitrogen Reduction
journal, April 2019
- Lazouski, Nikifar; Schiffer, Zachary J.; Williams, Kindle
- Joule, Vol. 3, Issue 4
Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids
journal, October 2017
- Goldsmith, Bryan R.; Peters, Baron; Johnson, J. Karl
- ACS Catalysis, Vol. 7, Issue 11
Interaction of nitrogen with lithium in lithium ion batteries
journal, March 2009
- Wang, Hong; Zhang, Wei-De; Deng, Zhang-Qiong
- Solid State Ionics, Vol. 180, Issue 2-3
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Robust Pinhole-free Li 3 N Solid Electrolyte Grown from Molten Lithium
journal, December 2017
- Li, Yanbin; Sun, Yongming; Pei, Allen
- ACS Central Science, Vol. 4, Issue 1
Umbrella sampling: Umbrella sampling
journal, May 2011
- Kästner, Johannes
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6
Melting temperature, adiabats, and Grüneisen parameter of lithium, sodium and potassium versus pressure
journal, June 1983
- Boehler, R.
- Physical Review B, Vol. 27, Issue 11
Assessing Generic Collective Variables for Determining Reaction Rates in Metadynamics Simulations
journal, February 2017
- Fu, Christopher D.; Oliveira, Luiz F. L.; Pfaendtner, Jim
- Journal of Chemical Theory and Computation, Vol. 13, Issue 3
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Ammonia synthesis from N 2 and H 2 O using a lithium cycling electrification strategy at atmospheric pressure
journal, January 2017
- McEnaney, Joshua M.; Singh, Aayush R.; Schwalbe, Jay A.
- Energy & Environmental Science, Vol. 10, Issue 7
Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method
journal, April 2015
- Fichthorn, Kristen A.; Mubin, Shafat
- Computational Materials Science, Vol. 100
How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics
journal, August 2020
- Khan, Salman A.; Dickson, Bradley M.; Peters, Baron
- The Journal of Chemical Physics, Vol. 153, Issue 5
Nitridation of lithium
journal, January 1962
- McFarlane, E. F.; Tompkins, F. C.
- Transactions of the Faraday Society, Vol. 58
Fast ionic conductivity in lithium nitride
journal, January 1978
- Boukamp, B. A.; Huggins, R. A.
- Materials Research Bulletin, Vol. 13, Issue 1
Array programming with NumPy
journal, September 2020
- Harris, Charles R.; Millman, K. Jarrod; van der Walt, Stéfan J.
- Nature, Vol. 585, Issue 7825
Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations
journal, July 2020
- Collinge, Greg; Yuk, Simuck F.; Nguyen, Manh-Thuong
- ACS Catalysis, Vol. 10, Issue 16
Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation
journal, November 2019
- Sun, Juan-Juan; Cheng, Jun
- Nature Communications, Vol. 10, Issue 1
Density functional tight-binding and infrequent metadynamics can capture entropic effects in intramolecular hydrogen transfer reactions
journal, April 2018
- Oliveira, Luiz F. L.; Fu, Christopher D.; Pfaendtner, Jim
- The Journal of Chemical Physics, Vol. 148, Issue 15
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
Electrochemical Ammonia Synthesis and Ammonia Fuel Cells
journal, December 2018
- Jiao, Feng; Xu, Bingjun
- Advanced Materials, Vol. 31, Issue 31
Flower-shaped lithium nitride as a protective layer via facile plasma activation for stable lithium metal anodes
journal, March 2019
- Chen, Ke; Pathak, Rajesh; Gurung, Ashim
- Energy Storage Materials, Vol. 18
Time Recovery for a Complex Process Using Accelerated Dynamics
journal, March 2015
- Paz, S. Alexis; Leiva, Ezequiel P. M.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 4
A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH 3 Electrosynthesis
journal, January 2020
- Schwalbe, Jay A.; Statt, Michael J.; Chosy, Cullen
- ChemElectroChem, Vol. 7, Issue 7
Delocalization and tunneling in the ionic structure of lithium microclusters
journal, May 1992
- Ballone, Pietro; Milani, Paolo
- Physical Review B, Vol. 45, Issue 19
Direct Reaction of Nitrogen and Lithium up to 75 GPa: Synthesis of the Li 3 N, LiN, LiN 2 , and LiN 5 Compounds
journal, August 2018
- Laniel, Dominique; Weck, Gunnar; Loubeyre, Paul
- Inorganic Chemistry, Vol. 57, Issue 17
Stereodirectional Origin of anti -Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr
journal, February 2016
- Coutinho, Nayara D.; Aquilanti, Vincenzo; Silva, Valter H. C.
- The Journal of Physical Chemistry A, Vol. 120, Issue 27
Transition pathways in complex systems: Application of the finite-temperature string method to the alanine dipeptide
journal, October 2005
- Ren, Weiqing; Vanden-Eijnden, Eric; Maragakis, Paul
- The Journal of Chemical Physics, Vol. 123, Issue 13
Binding energies of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)
journal, March 2004
- Wheeler, Steven E.; Sattelmeyer, Kurt W.; Schleyer, Paul v. R.
- The Journal of Chemical Physics, Vol. 120, Issue 10
Cold melting and solid structures of dense lithium
journal, January 2011
- Guillaume, Christophe L.; Gregoryanz, Eugene; Degtyareva, Olga
- Nature Physics, Vol. 7, Issue 3
A method for accelerating the molecular dynamics simulation of infrequent events
journal, March 1997
- Voter, Arthur F.
- The Journal of Chemical Physics, Vol. 106, Issue 11
Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
journal, February 2006
- Ensing, Bernd; De Vivo, Marco; Liu, Zhiwei
- Accounts of Chemical Research, Vol. 39, Issue 2
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22
Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics
journal, September 2020
- Galvez-Aranda, Diego E.; Seminario, Jorge M.
- The Journal of Physical Chemistry C, Vol. 124, Issue 40
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
Breaking scaling relations to achieve low-temperature ammonia synthesis through LiH-mediated nitrogen transfer and hydrogenation
journal, August 2016
- Wang, Peikun; Chang, Fei; Gao, Wenbo
- Nature Chemistry, Vol. 9, Issue 1
Novel high-pressure phase with pseudo-benzene “N 6 ” molecule of LiN 3
journal, January 2013
- Zhang, Meiguang; Yan, Haiyan; Wei, Qun
- EPL (Europhysics Letters), Vol. 101, Issue 2
Stabilized Li3N for efficient battery cathode prelithiation
journal, January 2017
- Sun, Yongming; Li, Yanbin; Sun, Jie
- Energy Storage Materials, Vol. 6