Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Wang, Jason; Rozycki, Matthew Toledo; Tong, Xiao; White, Michael G.

doi:10.1021/acs.langmuir.3c01220

Title: Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Journal Article · Mon Sep 11 00:00:00 EDT 2023 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.3c01220· OSTI ID:2005143

Wang, Jason ^[1]; Rozycki, Matthew Toledo ^[2]; Tong, Xiao ^[3];

^[4]

Stony Book University, NY (United States)
Stony Book University, NY (United States); Yale University, New Haven, CT (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Stony Book University, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Kinetic Monte Carlo (kMC) simulations along with density functional theory (DFT) calculations were used to investigate the aggregation of size-selected Nb₃O_y (y = 5, 6, 7) clusters deposited onto the Au(111) surface. Recent STM experiments showed that the cluster binding sites and sizes of the cluster assemblies on the Nb₃O_y/Au(111) surfaces strongly depend on the stoichiometry of the clusters, i.e., the oxygen-to-niobium ratio. To better understand the origins of these differences, kMC simulations of the nucleation and growth of cluster assemblies were performed using energy barriers for diffusion and intercluster interactions estimated from DFT calculations of cluster binding and dimerization energies, respectively. Comparisons of the kMC simulations with STM images of the as-deposited Nb₃O_y/Au(111) surfaces at RT and after high temperature annealing were used to further optimize the energetics and gauge the importance of nearest neighbor interactions. The kMC simulations demonstrate that the assembly of Nb₃O_y clusters on Au(111) are largely controlled by the magnitude of the barriers for diffusion and interparticle-bond formation, while changes at higher temperatures are sensitive to the binding energies between nearest neighbors. Simulations for the Nb₃O₅ and Nb₃O₆ clusters, which exhibit smaller cluster assembly sizes in STM, required larger diffusion barriers as well as different barriers for interparticle binding, which reflected differences in DFT calculated dimerization energies. Furthermore, the results demonstrate the effectiveness of combined DFT and kMC calculations for understanding how the stoichiometry affects the aggregation of small oxide clusters on a metal surface.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 2005143

Report Number(s):: BNL-224822-2023-JAAM

Journal Information:: Langmuir, Vol. 39, Issue 38; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Monolayer MoS ₂ Dendrites on a Symmetry-Disparate SrTiO ₃ (001) Substrate: Formation Mechanism and Interface Interaction Zhang, Yu; Ji, Qingqing; Wen, Jinxiu Advanced Functional Materials, Vol. 26, Issue 19 https://doi.org/10.1002/adfm.201505571	journal	March 2016
Compositions and structures of niobium oxide cluster ions, Nb _m O _n ^± , (m = 2–12), revealed by ion mobility mass spectrometry Wu, Jenna W. J.; Moriyama, Ryoichi; Nakano, Motoyoshi Physical Chemistry Chemical Physics, Vol. 19, Issue 36 https://doi.org/10.1039/C7CP04017B	journal	January 2017
Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments Rodriguez, José A.; Liu, Ping; Graciani, Jesús The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b00499	journal	June 2016
Unraveling the Nature of the Oxide–Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts Graciani, Jesús; Vidal, Alba B.; Rodriguez, José A. The Journal of Physical Chemistry C, Vol. 118, Issue 46 https://doi.org/10.1021/jp509947t	journal	November 2014
Atomic and electronic structure of an epitaxial $N b_{2} O_{3}$ honeycomb monolayer on Au(111) Wang, Shuqiu; Goniakowski, Jacek; Noguera, Claudine Physical Review B, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevB.100.125408	journal	September 2019
Inverse Catalysts for CO Oxidation: Enhanced Oxide–Metal Interactions in MgO/Au(111), CeO 2 /Au(111), and TiO 2 /Au(111) Palomino, Robert M.; Gutiérrez, Ramón A.; Liu, Zongyuan ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 11 https://doi.org/10.1021/acssuschemeng.7b02744	journal	October 2017
A Practical Guide to Surface Kinetic Monte Carlo Simulations Andersen, Mie; Panosetti, Chiara; Reuter, Karsten Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00202	journal	April 2019
Atomic Processes in Low Temperature Pt-Dendrite Growth on Pt(111) Hohage, Michael; Bott, Michael; Morgenstern, Markus Physical Review Letters, Vol. 76, Issue 13 https://doi.org/10.1103/PhysRevLett.76.2366	journal	March 1996
Fluxionality of Catalytic Clusters: When It Matters and How to Address It Zhai, Huanchen; Alexandrova, Anastassia N. ACS Catalysis, Vol. 7, Issue 3 https://doi.org/10.1021/acscatal.6b03243	journal	February 2017
On the Electronic and Structural Properties of Tri-Niobium Oxide Clusters Nb ₃ O _n ⁻ ( n = 3−8): Photoelectron Spectroscopy and Density Functional Calculations Chen, Wen-Jie; Zhai, Hua-Jin; Zhang, Yong-Fan The Journal of Physical Chemistry A, Vol. 114, Issue 19 https://doi.org/10.1021/jp102439v	journal	April 2010
Diffusion-limited aggregation Witten, T. A.; Sander, L. M. Physical Review B, Vol. 27, Issue 9 https://doi.org/10.1103/PhysRevB.27.5686	journal	May 1983
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
Size-selected clusters as heterogeneous model catalysts under applied reaction conditions Kunz, Sebastian; Hartl, Katrin; Nesselberger, Markus Physical Chemistry Chemical Physics, Vol. 12, Issue 35 https://doi.org/10.1039/c0cp00288g	journal	January 2010
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Further considerations on the thermodynamics of chemical equilibria and reaction rates Evans, M. G.; Polanyi, M. Transactions of the Faraday Society, Vol. 32 https://doi.org/10.1039/tf9363201333	journal	January 1936
Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO Hoffmann, Max J.; Scheffler, Matthias; Reuter, Karsten ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501352t	journal	January 2015
Morphology and reactivity of size-selected titanium oxide nanoclusters on Au(111) Goodman, Kenneth R.; Wang, Jason; Ma, Yilin The Journal of Chemical Physics, Vol. 152, Issue 5 https://doi.org/10.1063/1.5134453	journal	February 2020
A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces Nilekar, Anand Udaykumar; Greeley, Jeff; Mavrikakis, Manos Angewandte Chemie International Edition, Vol. 45, Issue 42 https://doi.org/10.1002/anie.200602223	journal	October 2006
Designing clusters for heterogeneous catalysis Jimenez-Izal, Elisa; Gates, Bruce C.; Alexandrova, Anastassia N. Physics Today, Vol. 72, Issue 7 https://doi.org/10.1063/PT.3.4248	journal	July 2019
Sintering of Catalytic Nanoparticles: Particle Migration or Ostwald Ripening? Hansen, Thomas W.; DeLaRiva, Andrew T.; Challa, Sivakumar R. Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar3002427	journal	April 2013
Morphology of ultrathin lithium fluoride deposited on Ag(100): Dendrites versus islands Romankov, V.; Dreiser, J. Physical Review B, Vol. 104, Issue 19 https://doi.org/10.1103/PhysRevB.104.195401	journal	November 2021
Surface structure of mass-selected niobium oxide nanoclusters on Au(111) Wang, Jason; Ma, Yilin; Mahapatra, Mausumi Nanotechnology, Vol. 32, Issue 47 https://doi.org/10.1088/1361-6528/ac1cc0	journal	August 2021
Evolution of Isolated Atoms and Clusters in Catalysis Liu, Lichen; Corma, Avelino Trends in Chemistry, Vol. 2, Issue 4 https://doi.org/10.1016/j.trechm.2020.02.003	journal	April 2020
An STM and Monte Carlo study of the AlF ₃ thin film growth on Cu(1 1 1) Candia, A. E.; Gómez, L.; Vidal, R. A. Journal of Physics D: Applied Physics, Vol. 48, Issue 26 https://doi.org/10.1088/0022-3727/48/26/265305	journal	June 2015
Inverse oxide/metal catalysts: A versatile approach for activity tests and mechanistic studies Rodríguez, José A.; Hrbek, Jan Surface Science, Vol. 604, Issue 3-4 https://doi.org/10.1016/j.susc.2009.11.038	journal	February 2010
Transport of adsorbates at metal surfaces: from thermal migration to hot precursors Barth, J. Surface Science Reports, Vol. 40, Issue 3-5 https://doi.org/10.1016/S0167-5729(00)00002-9	journal	October 2000
Fractal Structures in Fullerene Layers: Simulation of the Growth Process Liu, Hui; Lin, Zhibin; Zhigilei, Leonid V. The Journal of Physical Chemistry C, Vol. 112, Issue 12 https://doi.org/10.1021/jp0775597	journal	March 2008
Single-Atom Catalysts: Emerging Multifunctional Materials in Heterogeneous Catalysis Zhang, Huabin; Liu, Guigao; Shi, Li Advanced Energy Materials, Vol. 8, Issue 1 https://doi.org/10.1002/aenm.201701343	journal	September 2017
Oxidation behaviour of copper nanofractals produced by soft-landing of size-selected nanoclusters Mondal, Shyamal; Bhattacharyya, S. R. RSC Advances, Vol. 5, Issue 120 https://doi.org/10.1039/C5RA20694D	journal	January 2015
STM study of the initial stages of ${AlF}_{3}$ on Cu(100) Moreno-López, J. C.; Vidal, R. A.; Passeggi, M. C. G. Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.075420	journal	February 2010
The nano-fractal structured tungsten oxides films with high thermal stability prepared by the deposition of size-selected W clusters Park, Eun Ji; Dollinger, Andreas; Huether, Lukas Applied Physics A, Vol. 123, Issue 6 https://doi.org/10.1007/s00339-017-1037-8	journal	May 2017
STM investigation and Monte-Carlo modelling of spillover in a supported metal catalyst Ramirez-Cuesta, A. J.; Bennett, R. A.; Stone, P. Journal of Molecular Catalysis A: Chemical, Vol. 167, Issue 1-2 https://doi.org/10.1016/S1381-1169(00)00504-5	journal	February 2001
Self-assembly of (WO ₃ ) ₃ clusters on a highly oriented pyrolytic graphite surface and nanowire formation: a combined experimental and theoretical study Tang, Xin; Bowen, Kit H.; Calvo, Florent Physical Chemistry Chemical Physics, Vol. 19, Issue 46 https://doi.org/10.1039/C7CP04952H	journal	January 2017
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
Atomically precise cluster catalysis towards quantum controlled catalysts Watanabe, Yoshihide Science and Technology of Advanced Materials, Vol. 15, Issue 6 https://doi.org/10.1088/1468-6996/15/6/063501	journal	December 2014
Dendritic islands in metal-on-metal epitaxy I. Shape transitions and diffusion at island edges Bartelt, M. C.; Evans, J. W. Surface Science, Vol. 314, Issue 1 https://doi.org/10.1016/0039-6028(94)90203-8	journal	July 1994
Ab initio molecular dynamics for liquid metals Kresse, G. Journal of Non-Crystalline Solids, Vol. 192-193 https://doi.org/10.1016/0022-3093(95)00355-X	journal	December 1995
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Observation of a novel nucleation mechanism at step edges: LiF molecules on Ag(111) Farı́as, D.; Braun, K. -F.; Fölsch, S. Surface Science, Vol. 470, Issue 1-2 https://doi.org/10.1016/S0039-6028(00)00917-1	journal	December 2000
The physical chemistry and materials science behind sinter-resistant catalysts Dai, Yunqian; Lu, Ping; Cao, Zhenming Chemical Society Reviews, Vol. 47, Issue 12 https://doi.org/10.1039/C7CS00650K	journal	January 2018
Formation of Fractal Clusters and Networks by Irreversible Diffusion-Limited Aggregation Meakin, Paul Physical Review Letters, Vol. 51, Issue 13 https://doi.org/10.1103/PhysRevLett.51.1119	journal	September 1983
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
Diffusion of adsorbates on metal surfaces Gomer, R. Reports on Progress in Physics, Vol. 53, Issue 7 https://doi.org/10.1088/0034-4885/53/7/002	journal	July 1990
Kinetic Monte Carlo simulations of anisotropic Si(100) etching: Modeling the chemical origins of characteristic etch morphologies Gupta, Ankush; Aldinger, Brandon S.; Faggin, Marc F. The Journal of Chemical Physics, Vol. 133, Issue 4 https://doi.org/10.1063/1.3457159	journal	July 2010
Nucleation and growth of thin metal films on clean and modified metal substrates studied by scanning tunneling microscopy Hwang, R. Q.; Günther, C.; Schröder, J. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 10, Issue 4 https://doi.org/10.1116/1.578012	journal	July 1992
The homoepitaxial growth of Pt on Pt(111) studied with STM Bott, Michael; Michely, Thomas; Comsa, George Surface Science, Vol. 272, Issue 1-3 https://doi.org/10.1016/0039-6028(92)91433-C	journal	January 1992
Mechanism of the transition from fractal to dendritic growth of surface aggregates Brune, Harald; Romainczyk, Christoph; Röder, Holger Nature, Vol. 369, Issue 6480 https://doi.org/10.1038/369469a0	journal	June 1994
Study on fractal and island growth processes of thin films with a modified DLA model Zhang, Min; Zhou, Xun; Deng, Chaoyong Modern Physics Letters B, Vol. 33, Issue 35 https://doi.org/10.1142/S0217984919504414	journal	December 2019
Catalysis Applications of Size-Selected Cluster Deposition Vajda, Stefan; White, Michael G. ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b01816	journal	November 2015
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis Jašík, Juraj; Fortunelli, Alessandro; Vajda, Štefan Physical Chemistry Chemical Physics, Vol. 24, Issue 20 https://doi.org/10.1039/D1CP05677H	journal	January 2022
Bonding-Geometry Dependence of Fractal Growth on Metal Surfaces Zhang, Zhenyu; Chen, Xun; Lagally, Max G. Physical Review Letters, Vol. 73, Issue 13 https://doi.org/10.1103/PhysRevLett.73.1829	journal	September 1994
Perspective: Size selected clusters for catalysis and electrochemistry Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro The Journal of Chemical Physics, Vol. 148, Issue 11 https://doi.org/10.1063/1.5020301	journal	March 2018
Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds Evans, J. W.; Thiel, P. A.; Bartelt, M. C. Surface Science Reports, Vol. 61, Issue 1-2 https://doi.org/10.1016/j.surfrep.2005.08.004	journal	April 2006
Synthetic strategies of supported atomic clusters for heterogeneous catalysis Rong, Hongpan; Ji, Shufang; Zhang, Jiatao Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19571-6	journal	November 2020
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles Liu, Lichen; Corma, Avelino Chemical Reviews, Vol. 118, Issue 10 https://doi.org/10.1021/acs.chemrev.7b00776	journal	April 2018
Metal supported oxide nanostructures: model systems for advanced catalysis Schoiswohl, J.; Sock, M.; Chen, Q. Topics in Catalysis, Vol. 46, Issue 1-2 https://doi.org/10.1007/s11244-007-0324-6	journal	September 2007
Atom by atom built subnanometer copper cluster catalyst for the highly selective oxidative dehydrogenation of cyclohexene Valtera, Stanislav; Jašík, Juraj; Vaidulych, Mykhailo The Journal of Chemical Physics, Vol. 156, Issue 11 https://doi.org/10.1063/5.0065350	journal	March 2022
Kinetic Monte Carlo Method: Mathematical Foundations and Applications for Physics of Low-Dimensional Nanostructures Kolesnikov, S. V.; Saletsky, A. M.; Dokukin, S. A. Mathematical Models and Computer Simulations, Vol. 10, Issue 5 https://doi.org/10.1134/S2070048218050071	journal	September 2018
Surface Dipoles and Electron Transfer at the Metal Oxide–Metal Interface: A 2PPE Study of Size-Selected Metal Oxide Clusters Supported on Cu(111) Yang, Yixiong; Zhou, Jia; Nakayama, Miki The Journal of Physical Chemistry C, Vol. 118, Issue 25 https://doi.org/10.1021/jp503646u	journal	June 2014
Influence of Cluster–Support Interactions on Reactivity of Size-Selected Nb _x O _y Clusters Nakayama, Miki; Xue, Meng; An, Wei The Journal of Physical Chemistry C, Vol. 119, Issue 26 https://doi.org/10.1021/acs.jpcc.5b00691	journal	April 2015
Design of Single-Atom Catalysts and Tracking Their Fate Using Operando and Advanced X-ray Spectroscopic Tools Sarma, Bidyut Bikash; Maurer, Florian; Doronkin, Dmitry E. Chemical Reviews, Vol. 123, Issue 1 https://doi.org/10.1021/acs.chemrev.2c00495	journal	November 2022
Size Selected Clusters on Surfaces Tang, X.; Li, X.; Wang, Y. Journal of Physics: Conference Series, Vol. 438 https://doi.org/10.1088/1742-6596/438/1/012005	journal	June 2013
WSXM : A software for scanning probe microscopy and a tool for nanotechnology Horcas, I.; Fernández, R.; Gómez-Rodríguez, J. M. Review of Scientific Instruments, Vol. 78, Issue 1 https://doi.org/10.1063/1.2432410	journal	January 2007
Fractal growth of two-dimensional islands: Au on Ru(0001) Hwang, R. Q.; Schröder, J.; Günther, C. Physical Review Letters, Vol. 67, Issue 23 https://doi.org/10.1103/PhysRevLett.67.3279	journal	December 1991

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binding energy
cluster chemistry
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Title: Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

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