Modeling Surface Vibrations and Their Role in Molecular Adsorption: A Generalized Langevin Approach

Farahvash, Ardavan; Agrawal, Mayank; Peterson, Andrew A.; Willard, Adam P.

doi:10.1021/acs.jctc.3c00473

Modeling Surface Vibrations and Their Role in Molecular Adsorption: A Generalized Langevin Approach

Journal Article · 08 September 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00473· OSTI ID:2421297

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Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; OSTI
School of Engineering, Brown University, Providence, Rhode Island 02912, United States
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Not provided.

Research Organization:: Brown Univ., Providence, RI (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019441; AC02-05CH11231

OSTI ID:: 2421297

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 18 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (52)

Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/physrevb.69.144113	journal	April 2004
N2 dissociative adsorption on Ru(0001): The role of energy loss Diekhöner, L.; Mortensen, H.; Baurichter, A. The Journal of Chemical Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.1413746	journal	November 2001
Pulsed-laser-induced desorption studies of the kinetics of surface reactions Hall, R. B. The Journal of Physical Chemistry, Vol. 91, Issue 5 https://doi.org/10.1021/j100289a003	journal	February 1987
Iterative Reconstruction of Memory Kernels Jung, Gerhard; Hanke, Martin; Schmid, Friederike Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00274	journal	May 2017
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect Tiwari, Ashwani Kumar; Nave, Sven; Jackson, Bret Physical Review Letters, Vol. 103, Issue 25 https://doi.org/10.1103/physrevlett.103.253201	journal	December 2009
Electrons and Phonons Cooperate in the Laser-Induced Desorption of CO from Pd(111) Alducin, Maite; Camillone, Nicholas; Hong, Sung-Young Physical Review Letters, Vol. 123, Issue 24 https://doi.org/10.1103/physrevlett.123.246802	journal	December 2019
Fingerprints of energy dissipation for exothermic surface chemical reactions: O ₂ on Pd(100) Bukas, Vanessa J.; Mitra, Shubhrajyoti; Meyer, Jörg The Journal of Chemical Physics, Vol. 143, Issue 3 https://doi.org/10.1063/1.4926989	journal	July 2015
A semi-empirical effective medium theory for metals and alloys Jacobsen, K. W.; Stoltze, P.; Nørskov, J. K. Surface Science, Vol. 366, Issue 2 https://doi.org/10.1016/0039-6028(96)00816-3	journal	October 1996
Quantum State–Resolved Studies of Chemisorption Reactions Chadwick, Helen; Beck, Rainer D. Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-052516-044910	journal	May 2017
On the Promotion of Catalytic Reactions by Surface Acoustic Waves Boehn, Bernhard; Foerster, Michael; Boehn, Moritz Angewandte Chemie International Edition, Vol. 59, Issue 45 https://doi.org/10.1002/anie.202005883	journal	September 2020
Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N ₂ + Ru(0001) Shakouri, Khosrow; Behler, Jörg; Meyer, Jörg The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b00784	journal	April 2017
The potential of atomistic simulations and the knowledgebase of interatomic models Tadmor, E. B.; Elliott, R. S.; Sethna, J. P. JOM, Vol. 63, Issue 7 https://doi.org/10.1007/s11837-011-0102-6	journal	July 2011
Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study Nave, Sven; Tiwari, Ashwani Kumar; Jackson, Bret The Journal of Chemical Physics, Vol. 132, Issue 5 https://doi.org/10.1063/1.3297885	journal	February 2010
CH4 dissociation on metals: a quantum dynamics model Luntz, A. C.; Harris, J. Surface Science, Vol. 258, Issue 1-3 https://doi.org/10.1016/0039-6028(91)90934-k	journal	November 1991
Electron- and phonon-coupling in femtosecond laser-induced desorption of CO from Ru(0001) Gladh, J.; Hansson, T.; Öström, H. Surface Science, Vol. 615 https://doi.org/10.1016/j.susc.2013.05.002	journal	September 2013
Femtochemistry at Metal Surfaces: Nonadiabatic Reaction Dynamics Frischkorn, Christian; Wolf, Martin Chemical Reviews, Vol. 106, Issue 10 https://doi.org/10.1021/cr050161r	journal	October 2006
Effective-medium theory of chemical binding: Application to chemisorption Nørskov, J. K.; Lang, N. D. Physical Review B, Vol. 21, Issue 6 https://doi.org/10.1103/physrevb.21.2131	journal	March 1980
Generalized Langevin equation approach for atom/solid-surface scattering: General formulation for classical scattering off harmonic solids Adelman, S. A. The Journal of Chemical Physics, Vol. 64, Issue 6 https://doi.org/10.1063/1.432526	journal	January 1976
Dynamics of gas–surface interactions: 3D generalized Langevin model applied to fcc and bcc surfaces Tully, John C. The Journal of Chemical Physics, Vol. 73, Issue 4 https://doi.org/10.1063/1.440287	journal	August 1980
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials Heinz, Hendrik; Vaia, R. A.; Farmer, B. L. The Journal of Physical Chemistry C, Vol. 112, Issue 44 https://doi.org/10.1021/jp801931d	journal	October 2008
Effects of acoustic waves-induced dynamic lattice distortion on catalytic and adsorptive properties of metal, alloy and metal oxide surfaces Inoue, Y. Surface Science Reports, Vol. 62, Issue 8 https://doi.org/10.1016/j.surfrep.2007.01.001	journal	August 2007
A modified generalized Langevin oscillator model for activated gas-surface reactions Zhou, Xueyao; Jiang, Bin The Journal of Chemical Physics, Vol. 150, Issue 2 https://doi.org/10.1063/1.5078541	journal	January 2019
Pulsed-laser-induced desorption from metal surfaces Stair, Peter C.; Weitz, Eric Journal of the Optical Society of America B, Vol. 4, Issue 2 https://doi.org/10.1364/josab.4.000255	journal	February 1987
Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism Wang, Shu; Li, Zhen; Pan, Wenxiao Soft Matter, Vol. 15, Issue 38 https://doi.org/10.1039/c9sm01211g	journal	January 2019
Theoretical Calculations of Dissociative Adsorption of CH 4 on an Ir(111) Surface Henkelman, Graeme; Jónsson, Hannes Physical Review Letters, Vol. 86, Issue 4, p. 664-667 https://doi.org/10.1103/physrevlett.86.664	journal	January 2001
Colored-Noise Thermostats à la Carte Ceriotti, Michele; Bussi, Giovanni; Parrinello, Michele Journal of Chemical Theory and Computation, Vol. 6, Issue 4 https://doi.org/10.1021/ct900563s	journal	March 2010
The atomic simulation environment—a Python library for working with atoms Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob Journal of Physics: Condensed Matter, Vol. 29, Issue 27 https://doi.org/10.1088/1361-648x/aa680e	journal	June 2017
Activation of methane dissociation on a Pt(111) surface Luntz, A. C.; Bethune, D. S. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456132	journal	January 1989
Generalized Langevin equation with a nonlinear potential of mean force and nonlinear memory friction from a hybrid projection scheme Ayaz, Cihan; Scalfi, Laura; Dalton, Benjamin A. Physical Review E, Vol. 105, Issue 5 https://doi.org/10.1103/physreve.105.054138	journal	May 2022
Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts Li, Zhen; Lee, Hee Sun; Darve, Eric The Journal of Chemical Physics, Vol. 146, Issue 1 https://doi.org/10.1063/1.4973347	journal	January 2017
Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model Nattino, Francesco; Galparsoro, Oihana; Costanzo, Francesca The Journal of Chemical Physics, Vol. 144, Issue 24 https://doi.org/10.1063/1.4954773	journal	June 2016
Dynamics Studies of O₂ Collision on Pt(111) Using a Global Potential Energy Surface Zhou, Yipeng; Zhou, Linsen; Hu, Xixi The Journal of Physical Chemistry C, Vol. 124, Issue 19 https://doi.org/10.1021/acs.jpcc.0c01247	journal	April 2020
The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response Tiwari, Ashwani Kumar; Nave, Sven; Jackson, Bret The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3357415	journal	April 2010
Methane Dissociation on Ni(111): The Role of Lattice Reconstruction Nave, Sven; Jackson, Bret Physical Review Letters, Vol. 98, Issue 17 https://doi.org/10.1103/physrevlett.98.173003	journal	April 2007
State-resolved probes of methane dissociation dynamics Juurlink, L. B. F.; Killelea, D. R.; Utz, A. L. Progress in Surface Science, Vol. 84, Issue 3-4 https://doi.org/10.1016/j.progsurf.2009.01.001	journal	April 2009
Methane dissociation on Ni(111) and Pt(111): Energetic and dynamical studies Nave, Sven; Jackson, Bret The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3065800	journal	February 2009
Generalized Langevin dynamics simulations of NaCl electrolyte solutions Canales, M.; Sesé, G. The Journal of Chemical Physics, Vol. 109, Issue 14 https://doi.org/10.1063/1.477226	journal	October 1998
Trapping, Molecular Adsorption, and Precursors for Nonactivated Chemisorption Busnengo, H. F.; Dong, W.; Salin, A. Physical Review Letters, Vol. 93, Issue 23 https://doi.org/10.1103/physrevlett.93.236103	journal	December 2004
Generalized Langevin models of molecular dynamics simulations with applications to ion channels Gordon, Dan; Krishnamurthy, Vikram; Chung, Shin-Ho The Journal of Chemical Physics, Vol. 131, Issue 13 https://doi.org/10.1063/1.3233945	journal	October 2009
Gas surface interactions studied with state-prepared molecules Sitz, Greg O. Reports on Progress in Physics, Vol. 65, Issue 8 https://doi.org/10.1088/0034-4885/65/8/202	journal	July 2002
Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N₂ on Ru(0001) Shakouri, Khosrow; Behler, Jörg; Meyer, Jörg The Journal of Physical Chemistry C, Vol. 122, Issue 41 https://doi.org/10.1021/acs.jpcc.8b06729	journal	September 2018
The role of van der Waals interactions in the adsorption of noble gases on metal surfaces Chen, De-Li; Al-Saidi, W. A.; Karl Johnson, J. Journal of Physics: Condensed Matter, Vol. 24, Issue 42 https://doi.org/10.1088/0953-8984/24/42/424211	journal	October 2012
N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons Nattino, Francesco; Costanzo, Francesca; Kroes, Geert-Jan The Journal of Chemical Physics, Vol. 142, Issue 10 https://doi.org/10.1063/1.4913979	journal	March 2015
Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel Baczewski, Andrew D.; Bond, Stephen D. The Journal of Chemical Physics, Vol. 139, Issue 4 https://doi.org/10.1063/1.4815917	journal	July 2013
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals Daw, Murray S.; Baskes, M. I. Physical Review Letters, Vol. 50, Issue 17 https://doi.org/10.1103/physrevlett.50.1285	journal	April 1983
Exact time evolution of a classical harmonic-oscillator chain Florencio, J.; Lee, M. Howard Physical Review A, Vol. 31, Issue 5 https://doi.org/10.1103/physreva.31.3231	journal	May 1985
Molecular beam study of N2 dissociation on Ru(0001) Egeberg, R. C.; Larsen, J. H.; Chorkendorff, I. Physical Chemistry Chemical Physics, Vol. 3, Issue 11 https://doi.org/10.1039/b101177o	journal	January 2001
Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001) Tetenoire, Auguste; Ehlert, Christopher; Juaristi, J. I. The Journal of Physical Chemistry Letters, Vol. 13, Issue 36 https://doi.org/10.1021/acs.jpclett.2c02327	journal	September 2022
Electron-Phonon Scattering in Metal Clusters Arbouet, A.; Voisin, C.; Christofilos, D. Physical Review Letters, Vol. 90, Issue 17 https://doi.org/10.1103/physrevlett.90.177401	journal	April 2003
Local Dynamics in an Infinite Harmonic Chain Lee, M. Symmetry, Vol. 8, Issue 4 https://doi.org/10.3390/sym8040022	journal	April 2016
Phonon- Versus Electron-Mediated Desorption and Oxidation of CO on Ru(0001) Bonn, M. Science, Vol. 285, Issue 5430 https://doi.org/10.1126/science.285.5430.1042	journal	August 1999

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