Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study
Abstract
Knowing the structural reconstruction of metal nanoparticles (NPs) under working conditions is of great importance to catalytic processes. Here, using Wulff construction combined with density functional theory (DFT) and molecular dynamics (MD) simulation, we investigated truncated octahedron-based Rh and Ir NPs (3.5, 5.5, and 9.5 nm in size) with different morphology for their structural reconstruction under annealing and water vapor conditions. Our MD results show that the NPs with lower average atomic coordination number ($$\overline{CN}$$) of surface atoms have lowered structural transformation inertness and thermal stability, resulting in more severe structural transition especially for smaller-sized NPs and Ir NPs. Under water vapor conditions, the competition between the interfacial tension ($$γ^{\overline{int}}_{hkl}$$) of (111) and (110) facets plays a major role in driving the shape evolution of Rh and Ir NPs by minimizing the total surface tension. It is revealed that annealing in vacuum/water vapor condition is an irreversible/reversible process on Rh and Ir NPs. We identified that the total adsorbate–metal ($$γ^{\overline{int}}_{hkl}$$) can serve as a key stability parameter for describing the potential energy surface of adsorbate–metal NP system in a variable gaseous environment (P, T).
- Authors:
-
- Shanghai Univ. of Engineering Science (China)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1581954
- Report Number(s):
- BNL-213515-2020-JAAM
Journal ID: ISSN 1932-7447; TRN: US2100675
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 49; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Wang, Zeming, An, Wei, Sun, Yangang, and Hybertsen, Mark S. Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study. United States: N. p., 2019.
Web. doi:10.1021/acs.jpcc.9b09678.
Wang, Zeming, An, Wei, Sun, Yangang, & Hybertsen, Mark S. Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study. United States. https://doi.org/10.1021/acs.jpcc.9b09678
Wang, Zeming, An, Wei, Sun, Yangang, and Hybertsen, Mark S. Mon .
"Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study". United States. https://doi.org/10.1021/acs.jpcc.9b09678. https://www.osti.gov/servlets/purl/1581954.
@article{osti_1581954,
title = {Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study},
author = {Wang, Zeming and An, Wei and Sun, Yangang and Hybertsen, Mark S.},
abstractNote = {Knowing the structural reconstruction of metal nanoparticles (NPs) under working conditions is of great importance to catalytic processes. Here, using Wulff construction combined with density functional theory (DFT) and molecular dynamics (MD) simulation, we investigated truncated octahedron-based Rh and Ir NPs (3.5, 5.5, and 9.5 nm in size) with different morphology for their structural reconstruction under annealing and water vapor conditions. Our MD results show that the NPs with lower average atomic coordination number ($\overline{CN}$) of surface atoms have lowered structural transformation inertness and thermal stability, resulting in more severe structural transition especially for smaller-sized NPs and Ir NPs. Under water vapor conditions, the competition between the interfacial tension ($γ^{\overline{int}}_{hkl}$) of (111) and (110) facets plays a major role in driving the shape evolution of Rh and Ir NPs by minimizing the total surface tension. It is revealed that annealing in vacuum/water vapor condition is an irreversible/reversible process on Rh and Ir NPs. We identified that the total adsorbate–metal ($γ^{\overline{int}}_{hkl}$) can serve as a key stability parameter for describing the potential energy surface of adsorbate–metal NP system in a variable gaseous environment (P, T).},
doi = {10.1021/acs.jpcc.9b09678},
journal = {Journal of Physical Chemistry. C},
number = 49,
volume = 123,
place = {United States},
year = {2019},
month = {11}
}
Works referenced in this record:
Nanomaterials of high surface energy with exceptional properties in catalysis and energy storage
journal, January 2011
- Zhou, Zhi-You; Tian, Na; Li, Jun-Tao
- Chemical Society Reviews, Vol. 40, Issue 7
Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
journal, January 2014
- Viñes, Francesc; Gomes, José R. B.; Illas, Francesc
- Chem. Soc. Rev., Vol. 43, Issue 14
Reshaping of Metal Nanoparticles Under Reaction Conditions
journal, February 2020
- Zhu, Beien; Meng, Jun; Yuan, Wentao
- Angewandte Chemie International Edition, Vol. 59, Issue 6
Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
journal, December 2008
- Xia, Younan; Xiong, Yujie; Lim, Byungkwon
- Angewandte Chemie International Edition, Vol. 48, Issue 1, p. 60-103
Advances in the Rational Design of Rhodium Nanoparticle Catalysts: Control via Manipulation of the Nanoparticle Core and Stabilizer
journal, April 2012
- Yuan, Yuan; Yan, Ning; Dyson, Paul J.
- ACS Catalysis, Vol. 2, Issue 6
Size- and shape-dependent catalytic performances of oxidation and reduction reactions on nanocatalysts
journal, January 2016
- Cao, Shaowen; Tao, Franklin (Feng); Tang, Yu
- Chemical Society Reviews, Vol. 45, Issue 17
Shape-Dependent Catalytic Properties of Pt Nanoparticles
journal, November 2010
- Mostafa, Simon; Behafarid, Farzad; Croy, Jason R.
- Journal of the American Chemical Society, Vol. 132, Issue 44
Chemistry and Properties of Nanocrystals of Different Shapes
journal, April 2005
- Burda, Clemens; Chen, Xiaobo; Narayanan, Radha
- Chemical Reviews, Vol. 105, Issue 4
Highly active rhodium/carbon nanocatalysts for ethanol oxidation in alkaline medium
journal, October 2011
- Suo, Yange; Hsing, I-Ming
- Journal of Power Sources, Vol. 196, Issue 19
In-situ FTIR study of the electrocatalytic oxidation of ethanol at iridium and rhodium electrodes
journal, December 1994
- de Tacconi, N. R.; Lezna, R. O.; Beden, B.
- Journal of Electroanalytical Chemistry, Vol. 379, Issue 1-2
Electrocatalytic Oxygen Evolution Reaction (OER) on Ru, Ir, and Pt Catalysts: A Comparative Study of Nanoparticles and Bulk Materials
journal, July 2012
- Reier, Tobias; Oezaslan, Mehtap; Strasser, Peter
- ACS Catalysis, Vol. 2, Issue 8
Iridium(1 1 1), Iridium(1 1 0), and Ruthenium(0 0 0 1) Single Crystals as Model Catalysts for the Oxygen Evolution Reaction: Insights into the Electrochemical Oxide Formation and Electrocatalytic Activity
journal, August 2016
- Özer, Ebru; Spöri, Camillo; Reier, Tobias
- ChemCatChem, Vol. 9, Issue 4
Influence of particle size on the activity and stability in steam methane reforming of supported Rh nanoparticles
journal, June 2011
- Ligthart, D. A. J. M.; van Santen, R. A.; Hensen, E. J. M.
- Journal of Catalysis, Vol. 280, Issue 2
Heterogeneous catalytic synthesis of ethanol from biomass-derived syngas
journal, January 2007
- Spivey, James J.; Egbebi, Adefemi
- Chemical Society Reviews, Vol. 36, Issue 9
Interfacial and Alloying Effects on Activation of Ethanol from First-Principles
journal, March 2017
- An, Wei; Men, Yong; Wang, Jinguo
- The Journal of Physical Chemistry C, Vol. 121, Issue 10
Review of Chemical Reactions in the NO Reduction by CO on Rhodium/Alumina Catalysts
journal, October 2010
- Srinivasan, Anand; Depcik, Christopher
- Catalysis Reviews, Vol. 52, Issue 4
Hydrodeoxygenation of microalgae oil to green diesel over Pt, Rh and presulfided NiMo catalysts
journal, January 2016
- Zhou, Lin; Lawal, Adeniyi
- Catalysis Science & Technology, Vol. 6, Issue 5
Hydrodeoxygenation of anisole over different Rh surfaces
journal, November 2019
- Duong, Nhung N.; Aruho, Darius; Wang, Bin
- Chinese Journal of Catalysis, Vol. 40, Issue 11
Synthesis of Rh nano-particles by the microemulsion technology
journal, October 2004
- Ojeda, Manuel; Rojas, Sergio; Boutonnet, Magali
- Applied Catalysis A: General, Vol. 274, Issue 1-2
Atomic-Scale Structural Evolution of Rh(110) during Catalysis
journal, December 2016
- Nguyen, Luan; Liu, Lacheng; Assefa, Solomon
- ACS Catalysis, Vol. 7, Issue 1
A Reactive Oxide Overlayer on Rhodium Nanoparticles during CO Oxidation and Its Size Dependence Studied by In Situ Ambient-Pressure X-ray Photoelectron Spectroscopy
journal, November 2008
- Grass, Michael E.; Zhang, Yawen; Butcher, Derek R.
- Angewandte Chemie International Edition, Vol. 47, Issue 46
Icosahedral nanocrystals of noble metals: Synthesis and applications
journal, August 2017
- Wang, Helan; Zhou, Shan; Gilroy, Kyle D.
- Nano Today, Vol. 15
Surface and interface control of noble metal nanocrystals for catalytic and electrocatalytic applications
journal, April 2013
- Wu, Binghui; Zheng, Nanfeng
- Nano Today, Vol. 8, Issue 2
The Solvent Matters: Kinetic versus Thermodynamic Shape Control in the Polyol Synthesis of Rhodium Nanoparticles
journal, September 2011
- Biacchi, Adam J.; Schaak, Raymond E.
- ACS Nano, Vol. 5, Issue 10
Shape-controlled syntheses of rhodium nanocrystals for the enhancement of their catalytic properties
journal, January 2015
- Xie, Shuifen; Liu, Xiang Yang; Xia, Younan
- Nano Research, Vol. 8, Issue 1
Controlling the Morphology of Rhodium Nanocrystals by Manipulating the Growth Kinetics with a Syringe Pump
journal, February 2011
- Zhang, Hui; Li, Weiyang; Jin, Mingshang
- Nano Letters, Vol. 11, Issue 2
Rhodium Nanoparticles from Cluster Seeds: Control of Size and Shape by Precursor Addition Rate
journal, March 2007
- Humphrey, Simon M.; Grass, Michael E.; Habas, Susan E.
- Nano Letters, Vol. 7, Issue 3
Electrochemical Synthesis of Tetrahexahedral Rhodium Nanocrystals with Extraordinarily High Surface Energy and High Electrocatalytic Activity
journal, April 2014
- Yu, Neng-Fei; Tian, Na; Zhou, Zhi-You
- Angewandte Chemie International Edition
Adsorption-Induced Step Formation
journal, August 2001
- Thostrup, P.; Christoffersen, E.; Lorensen, H. T.
- Physical Review Letters, Vol. 87, Issue 12
Atomic-Scale Observations of Catalyst Structures under Reaction Conditions and during Catalysis
journal, March 2016
- Tao, Franklin (Feng); Crozier, Peter A.
- Chemical Reviews, Vol. 116, Issue 6
Dynamic behavior of metal nanoparticles for catalysis
journal, June 2018
- Zhou, Yan; Jin, Chuanchuan; Li, Yong
- Nano Today, Vol. 20
Formation of Second-Generation Nanoclusters on Metal Nanoparticles Driven by Reactant Gases
journal, July 2016
- Tao, Franklin Feng; Nguyen, Luan; Zhang, Shiran
- Nano Letters, Vol. 16, Issue 8
Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals
journal, March 2002
- Hansen, P. L.
- Science, Vol. 295, Issue 5562
Reconstruction of Supported Metal Nanoparticles in Reaction Conditions
journal, May 2018
- Duan, Manyi; Yu, Jian; Meng, Jun
- Angewandte Chemie, Vol. 130, Issue 22
Reshaping Dynamics of Gold Nanoparticles under H 2 and O 2 at Atmospheric Pressure
journal, January 2019
- Chmielewski, Adrian; Meng, Jun; Zhu, Beien
- ACS Nano
Three-Dimensional Quantification of the Facet Evolution of Pt Nanoparticles in a Variable Gaseous Environment
journal, December 2018
- Altantzis, Thomas; Lobato, Ivan; De Backer, Annick
- Nano Letters, Vol. 19, Issue 1
Direct Observation of the Reversible Changes of the Morphology of Pt Nanoparticles under Gas Environment
journal, January 2010
- Cabié, M.; Giorgio, S.; Henry, C. R.
- The Journal of Physical Chemistry C, Vol. 114, Issue 5
Visualization of oscillatory behaviour of Pt nanoparticles catalysing CO oxidation
journal, July 2014
- Vendelbo, S. B.; Elkjær, C. F.; Falsig, H.
- Nature Materials, Vol. 13, Issue 9
CO Adsorption on Reconstructed Ir(100) Surfaces from UHV to mbar Pressure: A LEED, TPD, and PM-IRAS Study
journal, May 2016
- Anic, Kresimir; Bukhtiyarov, Andrey V.; Li, Hao
- The Journal of Physical Chemistry C, Vol. 120, Issue 20
Unexpected refacetting of palladium nanoparticles under atmospheric N 2 conditions
journal, January 2018
- Zhang, Xun; Meng, Jun; Zhu, Beien
- Chemical Communications, Vol. 54, Issue 62
Understanding the catalytic activity of gold nanoparticles through multi-scale simulations
journal, November 2011
- Brodersen, Simon H.; Grønbjerg, Ulrik; Hvolbæk, Britt
- Journal of Catalysis, Vol. 284, Issue 1
Real‐Time Simulation of Nonequilibrium Nanocrystal Transformations
journal, October 2018
- Li, Xiao‐Yan; Zhu, Beien; Qi, Rui
- Advanced Theory and Simulations, Vol. 2, Issue 1
Modeling the atomistic growth behavior of gold nanoparticles in solution
journal, January 2016
- Turner, C. Heath; Lei, Yu; Bao, Yuping
- Nanoscale, Vol. 8, Issue 17
Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations
journal, July 2018
- Chepkasov, I. V.; Visotin, M. A.; Kovaleva, E. A.
- The Journal of Physical Chemistry C, Vol. 122, Issue 31
Controlled Growth of Ceria Nanoarrays on Anatase Titania Powder: A Bottom-up Physical Picture
journal, December 2016
- Kim, Hyun You; Hybertsen, Mark S.; Liu, Ping
- Nano Letters, Vol. 17, Issue 1
Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study
journal, December 2017
- Nanba, Yusuke; Ishimoto, Takayoshi; Koyama, Michihisa
- The Journal of Physical Chemistry C, Vol. 121, Issue 49
Rationalization of Au Concentration and Distribution in AuNi@Pt Core–Shell Nanoparticles for Oxygen Reduction Reaction
journal, September 2015
- An, Wei; Liu, Ping
- ACS Catalysis, Vol. 5, Issue 11
Size and Shape Effects of Pd@Pt Core–Shell Nanoparticles: Unique Role of Surface Contraction and Local Structural Flexibility
journal, July 2013
- An, Wei; Liu, Ping
- The Journal of Physical Chemistry C, Vol. 117, Issue 31
Shape Evolution of Metal Nanoparticles in Water Vapor Environment
journal, March 2016
- Zhu, Beien; Xu, Zhen; Wang, Chunlei
- Nano Letters, Vol. 16, Issue 4
Stability and Reactivity: Positive and Negative Aspects for Nanoparticle Processing
journal, February 2018
- Xu, Liang; Liang, Hai-Wei; Yang, Yuan
- Chemical Reviews, Vol. 118, Issue 7
Thermal and shape stability of high-index-faceted rhodium nanoparticles: a molecular dynamics investigation
journal, January 2015
- Zeng, Xiang-Ming; Huang, Rao; Wen, Yu-Hua
- Physical Chemistry Chemical Physics, Vol. 17, Issue 8
Thermal Stability and Shape Evolution of Tetrahexahedral Au–Pd Core–Shell Nanoparticles with High-Index Facets
journal, March 2013
- Huang, Rao; Wen, Yu-Hua; Shao, Gui-Fang
- The Journal of Physical Chemistry C, Vol. 117, Issue 13
The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation
journal, January 2015
- An, Wei
- Physical Chemistry Chemical Physics, Vol. 17, Issue 35
Dependence on CO adsorption of the shapes of multifaceted gold nanoparticles: A density functional theory
journal, August 2012
- Barmparis, Georgios D.; Remediakis, Ioannis N.
- Physical Review B, Vol. 86, Issue 8
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013
- Limmer, David T.; Willard, Adam P.; Madden, Paul
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 11
A molecular perspective of water at metal interfaces
journal, July 2012
- Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
- Nature Materials, Vol. 11, Issue 8
Water adsorption and the wetting of metal surfaces
journal, September 2009
- Hodgson, A.; Haq, S.
- Surface Science Reports, Vol. 64, Issue 9
Promoting the oxygen reduction reaction with gold at step/edge sites of Ni@AuPt core–shell nanoparticles
journal, January 2017
- Wang, Hao; An, Wei
- Catalysis Science & Technology, Vol. 7, Issue 3
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
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
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
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
Extracting convergent surface energies from slab calculations
journal, September 1996
- Fiorentini, Vincenzo; Methfessel, M.
- Journal of Physics: Condensed Matter, Vol. 8, Issue 36
Van der Waals density functionals applied to solids
journal, May 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Physical Review B, Vol. 83, Issue 19
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Highly optimized embedded-atom-method potentials for fourteen fcc metals
journal, April 2011
- Sheng, H. W.; Kramer, M. J.; Cadien, A.
- Physical Review B, Vol. 83, Issue 13
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
Structural Evolution of Smaller Gold Nanocrystals: The Truncated Decahedral Motif
journal, September 1997
- Cleveland, Charles L.; Landman, Uzi; Schaaff, Thomas G.
- Physical Review Letters, Vol. 79, Issue 10
Supported Rhodium Oxide Nanoparticles as Highly Active CO Oxidation Catalysts
journal, April 2011
- Ligthart, D. A. J. Michel; van Santen, Rutger A.; Hensen, Emiel J. M.
- Angewandte Chemie International Edition, Vol. 50, Issue 23
STM study of rhodium deposition on the TiO2(110)-(1 × 2) surface
journal, February 1997
- Berkó, A.; Ménesi, G.; Solymosi, F.
- Surface Science, Vol. 372, Issue 1-3
Effects of Different Gases on the Morphology of Ir Nanoparticles Supported on the TiO 2 (110)-(1×2) Surface
journal, November 2000
- Berkó, A.; Solymosi, F.
- The Journal of Physical Chemistry B, Vol. 104, Issue 44
Sensing the Charge State of Single Gold Nanoparticles via Work Function Measurements
journal, December 2014
- Zhang, Yingjie; Pluchery, Olivier; Caillard, Louis
- Nano Letters, Vol. 15, Issue 1
Silver nanoparticles with tunable work functions
journal, October 2015
- Wang, Pangpang; Tanaka, Daisuke; Ryuzaki, Sou
- Applied Physics Letters, Vol. 107, Issue 15