Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

Seenivasan, H.; Jackson, Bret; Tiwari, Ashwani K.

doi:10.1063/1.4976133

Title: Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

Journal Article · Fri Feb 17 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4976133· OSTI ID:1344098

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Indian Inst. of Science Education and Resesarch Kolkata, Mohanpur (India)
Univ. of Massachusetts, Amherst, MA (United States). Dept. of Chemistry

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitation of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.

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Research Organization:: Univ. of Massachusetts, Amherst, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-87ER13744

OSTI ID:: 1344098

Alternate ID(s):: OSTI ID: 1361779

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 7; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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References (82)

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
Structural phenomena related to associative and dissociative adsorption of water on Ni(110) Callen, B. W.; Griffiths, K.; Kasza, R. V. The Journal of Chemical Physics, Vol. 97, Issue 5 https://doi.org/10.1063/1.462957	journal	September 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges Han, Dongwon; Nave, Sven; Jackson, Bret The Journal of Physical Chemistry A, Vol. 117, Issue 36 https://doi.org/10.1021/jp402987w	journal	May 2013
Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation Jiang, B.; Ren, X.; Xie, D. Proceedings of the National Academy of Sciences, Vol. 109, Issue 26 https://doi.org/10.1073/pnas.1203895109	journal	June 2012
Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD ₃ + Pt(111): New Insights into a Prototypical Gas–Surface Reaction Nattino, Francesco; Ueta, Hirokazu; Chadwick, Helen The Journal of Physical Chemistry Letters, Vol. 5, Issue 8 https://doi.org/10.1021/jz500233n	journal	March 2014
Bond-Selective Control of a Heterogeneously Catalyzed Reaction Killelea, D. R.; Campbell, V. L.; Shuman, N. S. Science, Vol. 319, Issue 5864 https://doi.org/10.1126/science.1152819	journal	February 2008
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Effects of Lattice Motion on Dissociative Chemisorption: Toward a Rigorous Comparison of Theory with Molecular Beam Experiments Guo, Han; Farjamnia, Azar; Jackson, Bret The Journal of Physical Chemistry Letters, Vol. 7, Issue 22 https://doi.org/10.1021/acs.jpclett.6b01948	journal	November 2016
The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian Mastromatteo, Michael; Jackson, Bret The Journal of Chemical Physics, Vol. 139, Issue 19 https://doi.org/10.1063/1.4829678	journal	November 2013
Alignment dependent chemisorption of vibrationally excited CH ₄ (ν ₃ ) on Ni(100), Ni(110), and Ni(111) Yoder, Bruce L.; Bisson, Régis; Morten Hundt, P. The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3665136	journal	December 2011
Preference for Vibrational over Translational Energy in a Gas-Surface Reaction Smith, R. R. Science, Vol. 304, Issue 5673 https://doi.org/10.1126/science.1096309	journal	May 2004
Electron–Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111) Jiang, Bin; Alducin, Maite; Guo, Hua The Journal of Physical Chemistry Letters, Vol. 7, Issue 2 https://doi.org/10.1021/acs.jpclett.5b02737	journal	January 2016
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
Surface Debye Temperatures of the (100), (111), and (110) Faces of Platinum Lyon, H. B.; Somorjai, G. A. The Journal of Chemical Physics, Vol. 44, Issue 10 https://doi.org/10.1063/1.1726523	journal	May 1966
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model Jiang, Bin; Guo, Hua The Journal of Chemical Physics, Vol. 138, Issue 23 https://doi.org/10.1063/1.4810007	journal	June 2013
Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH4 on Ni(111): a 15 dimensional study Prasanna, Krishnamohan G.; Olsen, Roar A.; Valdés, Álvaro Physical Chemistry Chemical Physics, Vol. 12, Issue 27 https://doi.org/10.1039/b924669j	journal	January 2010
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions Jiang, Bin; Guo, Hua The Journal of Chemical Physics, Vol. 141, Issue 3 https://doi.org/10.1063/1.4887363	journal	July 2014
DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces Mohsenzadeh, Abas; Richards, Tobias; Bolton, Kim Surface Science, Vol. 644 https://doi.org/10.1016/j.susc.2015.09.014	journal	February 2016
Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I Bonfanti, Matteo; Díaz, Cristina; Somers, Mark F. Physical Chemistry Chemical Physics, Vol. 13, Issue 10 https://doi.org/10.1039/c0cp01746a	journal	January 2011
Mode specificity for the dissociative chemisorption of H ₂ O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface Liu, Tianhui; Zhang, Zhaojun; Fu, Bina Physical Chemistry Chemical Physics, Vol. 18, Issue 12 https://doi.org/10.1039/C6CP00034G	journal	January 2016
Bond-Selective and Mode-Specific Dissociation of CH ₃ D and CH ₂ D ₂ on Pt(111) Hundt, P. Morten; Ueta, Hirokazu; van Reijzen, Maarten E. The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b07949	journal	October 2015
Molecular reaction dynamics across the phases: similarities and differences Crim, F. Fleming Faraday Discussions, Vol. 157 https://doi.org/10.1039/c2fd20123b	journal	January 2012
Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles Jiang, Bin; Guo, Hua Physical Review Letters, Vol. 114, Issue 16 https://doi.org/10.1103/PhysRevLett.114.166101	journal	April 2015
Mode- and Bond-Selective Chemistry on Metal Surfaces: The Dissociative Chemisorption of CHD ₃ on Ni(111) Guo, Han; Jackson, Bret The Journal of Physical Chemistry C, Vol. 119, Issue 26 https://doi.org/10.1021/acs.jpcc.5b00915	journal	March 2015
Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity Mondal, Arobendo; Seenivasan, H.; Tiwari, Ashwani K. The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4749246	journal	September 2012
Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment Jiang, Bin; Song, Hongwei; Yang, Minghui The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4947492	journal	April 2016
A time‐dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF–DF Zhang, Dong H.; Wu, Qian; Zhang, John Z. H. The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469382	journal	January 1995
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple Guo, Hua; Jiang, Bin Accounts of Chemical Research, Vol. 47, Issue 12 https://doi.org/10.1021/ar500350f	journal	October 2014
Beyond the surface atlas: A roadmap and gazetteer for surface symmetry and structure Jenkins, Stephen J.; Pratt, Stephanie J. Surface Science Reports, Vol. 62, Issue 10 https://doi.org/10.1016/j.surfrep.2007.06.001	journal	October 2007
Mode selective chemistry at surfaces Utz, Arthur L. Current Opinion in Solid State and Materials Science, Vol. 13, Issue 1-2 https://doi.org/10.1016/j.cossms.2009.01.004	journal	February 2009
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Reaction path Hamiltonian for polyatomic molecules Miller, William H.; Handy, Nicholas C.; Adams, John E. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438959	journal	January 1980
The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry Jackson, Bret; Nave, Sven The Journal of Chemical Physics, Vol. 135, Issue 11 https://doi.org/10.1063/1.3634073	journal	September 2011
Vibrational mode-selective chemistry: Methane dissociation on Ni(100) Nave, Sven; Jackson, Bret Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.233408	journal	June 2010
Competition between Electron and Phonon Excitations in the Scattering of Nitrogen Atoms and Molecules off Tungsten and Silver Metal Surfaces Martin-Gondre, L.; Alducin, M.; Bocan, G. A. Physical Review Letters, Vol. 108, Issue 9 https://doi.org/10.1103/PhysRevLett.108.096101	journal	February 2012
Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity Seenivasan, H.; Tiwari, Ashwani K. The Journal of Chemical Physics, Vol. 139, Issue 17 https://doi.org/10.1063/1.4827641	journal	November 2013
Quantum state-resolved CH4 dissociation on Pt(111): coverage dependent barrier heights from experiment and density functional theory Ueta, Hirokazu; Chen, Li; Beck, Rainer D. Physical Chemistry Chemical Physics, Vol. 15, Issue 47 https://doi.org/10.1039/c3cp52244j	journal	January 2013
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity Jiang, Bin; Yang, Minghui; Xie, Daiqian Chemical Society Reviews, Vol. 45, Issue 13 https://doi.org/10.1039/C5CS00360A	journal	January 2016
The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory Golibrzuch, Kai; Bartels, Nils; Auerbach, Daniel J. Annual Review of Physical Chemistry, Vol. 66, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121958	journal	April 2015
Water adsorption and dissociation on Ni(110): How is it different from its close packed counterparts? Seenivasan, H.; Tiwari, Ashwani K. The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4873898	journal	May 2014
The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces Farjamnia, Azar; Jackson, Bret The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4922625	journal	June 2015
Vibrational State Control of Bimolecular Reactions: Discovering and Directing the Chemistry Crim, F. Fleming Accounts of Chemical Research, Vol. 32, Issue 10 https://doi.org/10.1021/ar950046a	journal	October 1999
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O ₂ Reaction Dai, Jiqiong; Zhang, John Z. H. The Journal of Physical Chemistry, Vol. 100, Issue 17 https://doi.org/10.1021/jp9536662	journal	January 1996
Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111) Jiang, Bin; Xie, Daiqian; Guo, Hua Chem. Sci., Vol. 4, Issue 1 https://doi.org/10.1039/C2SC21393A	journal	January 2013
Surface Temperature Effects on Dissociative Chemisorption of H ₂ on Cu(100) Marashdeh, Ali; Casolo, Simone; Sementa, Luca The Journal of Physical Chemistry C, Vol. 117, Issue 17 https://doi.org/10.1021/jp401311k	journal	April 2013
Vibrationally bond-selected chemisorption of methane isotopologues on Pt(111) studied by reflection absorption infrared spectroscopy Chen, Li; Ueta, Hirokazu; Bisson, Régis Faraday Discussions, Vol. 157 https://doi.org/10.1039/c2fd20007d	journal	January 2012
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion Jackson, Bret; Nave, Sven The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4802008	journal	May 2013
Vibrationally Promoted Dissociation of Water on Ni(111) Hundt, P. M.; Jiang, B.; van Reijzen, M. E. Science, Vol. 344, Issue 6183 https://doi.org/10.1126/science.1251277	journal	May 2014
Mode-specific reactivity of ${CH}_{4}$ on $Pt (110) − (1 \times 2)$ : The concerted role of stretch and bend excitation Bisson, Régis; Sacchi, Marco; Beck, Rainer D. Physical Review B, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevB.82.121404	journal	September 2010
Theoretical characterization of reaction dynamics in the gas phase and at interfaces Guo, Hua Theoretical Chemistry Accounts, Vol. 131, Issue 1 https://doi.org/10.1007/s00214-011-1077-7	journal	January 2012
Quantum state resolved gas–surface reaction dynamics experiments: a tutorial review Chadwick, Helen; Beck, Rainer D. Chemical Society Reviews, Vol. 45, Issue 13 https://doi.org/10.1039/C5CS00476D	journal	January 2016
Adsorption of H2O on clean and oxygen-preposed Ni(110) Benndorf, Carsten; Madey, Theodore E. Surface Science, Vol. 194, Issue 1-2 https://doi.org/10.1016/0039-6028(94)91245-9	journal	January 1988
Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces Crim, F. F. Proceedings of the National Academy of Sciences, Vol. 105, Issue 35 https://doi.org/10.1073/pnas.0803010105	journal	September 2008
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Dissociation dynamics of H ₂ on Ni(100), Ni(110), and Ni(111) surfaces Lee, Chyuan‐Yih; DePristo, Andrew E. The Journal of Chemical Physics, Vol. 84, Issue 1 https://doi.org/10.1063/1.450112	journal	January 1986
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems Li, Jun; Jiang, Bin; Guo, Hua The Journal of Chemical Physics, Vol. 139, Issue 20 https://doi.org/10.1063/1.4832697	journal	November 2013
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
State- and Bond-Selected Unimolecular Reactions Crim, F. F. Science, Vol. 249, Issue 4975 https://doi.org/10.1126/science.249.4975.1387	journal	September 1990
State-resolved reactivity of CH4 on Pt(110)-(1×2): The role of surface orientation and impact site Bisson, Régis; Sacchi, Marco; Beck, Rainer D. The Journal of Chemical Physics, Vol. 132, Issue 9 https://doi.org/10.1063/1.3328885	journal	March 2010
Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics Jackson, Bret; Nattino, Francesco; Kroes, Geert-Jan The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4891327	journal	August 2014
Thermal Lattice Expansion Effect on Reactive Scattering of H ₂ from Cu(111) at T _s = 925 K Mondal, Arobendo; Wijzenbroek, Mark; Bonfanti, Matteo The Journal of Physical Chemistry A, Vol. 117, Issue 36 https://doi.org/10.1021/jp4042183	journal	July 2013
Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules Jiang, Bin; Guo, Hua The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934357	journal	October 2015
Dissociation and sticking of $H_{2}$ on the Ni(111), (100), and (110) substrate Kresse, Georg Physical Review B, Vol. 62, Issue 12 https://doi.org/10.1103/PhysRevB.62.8295	journal	September 2000
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
Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91 Jiang, Bin; Guo, Hua Physical Chemistry Chemical Physics, Vol. 18, Issue 31 https://doi.org/10.1039/C6CP03707K	journal	January 2016
First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111) Zhang, Zhaojun; Liu, Tianhui; Fu, Bina Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11953	journal	June 2016
Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model Li, Jun; Guo, Hua The Journal of Physical Chemistry A, Vol. 118, Issue 13 https://doi.org/10.1021/jp501255t	journal	March 2014
Vibrational Mode-Specific Reaction of Methane on a Nickel Surface Beck, R. D. Science, Vol. 302, Issue 5642 https://doi.org/10.1126/science.1088996	journal	October 2003
Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion Nave, Sven; Tiwari, Ashwani K.; Jackson, Bret The Journal of Physical Chemistry A, Vol. 118, Issue 41 https://doi.org/10.1021/jp5063644	journal	September 2014
Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction Nattino, Francesco; Migliorini, Davide; Kroes, Geert-Jan The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b01022	journal	June 2016
Effects of reactant internal excitation and orientation on dissociative chemisorption of H ₂ O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface Jiang, Bin; Li, Jun; Xie, Daiqian The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4776770	journal	January 2013
Quantum-State Resolved Gas/Surface Reaction Dynamics Experiments Beck, Rainer D.; Utz, Arthur L. Dynamics of Gas-Surface Interactions https://doi.org/10.1007/978-3-642-32955-5_8	book	January 2013
Theoretical characterization of reaction dynamics in the gas phase and at interfaces Guo, Hua Perspectives on Theoretical Chemistry https://doi.org/10.1007/978-3-642-28445-8_6	book	January 2012
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020

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