Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Zhou, Chen; Ngan, Hio Tong; Lim, Jin Soo; Darbari, Zubin; Lewandowski, Adrian; Stacchiola, Dario J.; Kozinsky, Boris; Sautet, Philippe; Boscoboinik, Jorge Anibal

doi:10.1021/jacs.2c04871

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Journal Article · Thu Aug 11 00:00:00 EDT 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c04871· OSTI ID:1996245

Zhou, Chen ^[1]; Ngan, Hio Tong ^[2]; ^[3]; Darbari, Zubin ^[4]; Lewandowski, Adrian ^[3]; ^[5]; ^[6]; ^[2]; ^[5]

Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook University, NY (United States); Harvard University
University of California, Los Angeles, CA (United States)
Harvard University, Cambridge, MA (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook University, NY (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Harvard University, Cambridge, MA (United States); Robert Bosch LLC, Cambridge, MA (United States)

The dynamic restructuring of bimetallic catalysts plays a crucial role in their catalytic activity and selectivity. In particular, catalyst pretreatment with species such as carbon monoxide and oxygen has been shown to be an effective strategy for tuning the surface composition and morphology. Mechanistic and kinetic understanding of such restructuring are fundamental to the chemistry and engineering of surface active sites but have remained challenging due to the large structural, chemical, and temporal degrees of freedom. Here, we combine time-resolved temperature-programmed infrared reflection absorption spectroscopy, ab initio thermodynamics, and machine-learning molecular dynamics to uncover previously unidentified timescale and kinetic parameters of in situ restructuring in Pd/Au(111), a highly relevant model system for dilute Pd-in-Au nanoparticle catalysts. The key innovation lies in utilizing CO not only as a chemically sensitive probe of surface Pd, but also as an agent that induces restructuring of the surface. Upon annealing in vacuum, as-deposited Pd islands became encapsulated by Au and partially dissolved into the subsurface, leaving behind isolated Pd monomers on the surface. Subsequent exposure to 0.1 mbar CO enabled Pd monomers to repopulate the surface up to 373 K, above which complete Pd dissolution occurred by 473 K, with apparent activation energies of 0.14 and 0.48 eV, respectively. Furthermore, these restructuring processes occurred over the span of ~1000 s at a given temperature. Such a minute-timescale dynamics not only elucidates the fluxional nature of alloy catalysts but also presents an opportunity to fine-tune the surface at moderate temperature and pressure conditions.

View Accepted Manuscript (DOE)

Research Organization:: Harvard University, Cambridge, MA (United States)

Sponsoring Organization:: ACS PRF; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0012573; SC0012704

OSTI ID:: 1996245

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 33 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (78)

Platinum Segregation to the (111) Surface of Ordered Pt80Fe20: LEIS Results and Model Simulations Creemers, C.; Deurinck, P. Surface and Interface Analysis, Vol. 25, Issue 3 https://doi.org/10.1002/(SICI)1096-9918(199703)25:3<177::AID-SIA219>3.0.CO;2-T	journal	March 1997
An Atomic-Scale View of Palladium Alloys and their Ability to Dissociate Molecular Hydrogen Baber, Ashleigh E.; Tierney, Heather L.; Lawton, Timothy J. ChemCatChem, Vol. 3, Issue 3 https://doi.org/10.1002/cctc.201000309	journal	October 2010
Bimetallic Catalysis using Transition and Group 11 Metals: An Emerging Tool for CC Coupling and Other Reactions Pérez-Temprano, Mónica H.; Casares, Juan A.; Espinet, Pablo Chemistry - A European Journal, Vol. 18, Issue 7 https://doi.org/10.1002/chem.201102888	journal	January 2012
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Pd(111) versus Pd–Au(111) in carbon monoxide oxidation under elevated pressures Piednoir, A.; Languille, M. A.; Piccolo, L. Catalysis Letters, Vol. 114, Issue 1-2 https://doi.org/10.1007/s10562-007-9047-3	journal	March 2007
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys Darby, Matthew T.; Sykes, E. Charles H.; Michaelides, Angelos Topics in Catalysis, Vol. 61, Issue 5-6 https://doi.org/10.1007/s11244-017-0882-1	journal	January 2018
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
Surface free energies of solid metals: Estimation from liquid surface tension measurements Tyson, W. R.; Miller, W. A. Surface Science, Vol. 62, Issue 1 https://doi.org/10.1016/0039-6028(77)90442-3	journal	January 1977
Perspectives on the first principles elucidation and the design of active sites Neurock, Matthew Journal of Catalysis, Vol. 216, Issue 1-2 https://doi.org/10.1016/S0021-9517(02)00115-X	journal	May 2003
Adsorption of unsaturated aldehydes on the (111) surface of a Pt–Fe alloy catalyst from first principles Hirschl, Robin; Delbecq, Françoise; Sautet, Philippe Journal of Catalysis, Vol. 217, Issue 2 https://doi.org/10.1016/S0021-9517(03)00057-5	journal	July 2003
Low-Coordinated Pd Catalysts Supported on Zn1Zr1Ox Composite Oxides for Selective Methanol Steam Reforming Wang, Chongyang; Ouyang, Mengyao; Li, Mengwei Applied Catalysis A: General, Vol. 580 https://doi.org/10.1016/j.apcata.2019.05.006	journal	June 2019
Diffusion mechanisms of metal atoms in Pd Au bimetallic catalyst under CO atmosphere based on ab initio molecular dynamics Yang, Yongpeng; Shen, Xiangjian; Han, Yi-Fan Applied Surface Science, Vol. 483 https://doi.org/10.1016/j.apsusc.2019.04.036	journal	July 2019
A review on reforming bio-ethanol for hydrogen production Ni, Meng; Leung, Dennis Y. C.; Leung, Michael K. H. International Journal of Hydrogen Energy, Vol. 32, Issue 15 https://doi.org/10.1016/j.ijhydene.2007.04.038	journal	October 2007
Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys Cheng, Feng; He, Xiang; Chen, Zhao-Xu Journal of Alloys and Compounds, Vol. 648 https://doi.org/10.1016/j.jallcom.2015.05.286	journal	November 2015
On the promoting effect of Au on CO oxidation kinetics of Au–Pt bimetallic nanoparticles supported on SiO2: An electronic effect? Doherty, Rachel P.; Krafft, Jean-Marc; Méthivier, Christophe Journal of Catalysis, Vol. 287 https://doi.org/10.1016/j.jcat.2011.12.011	journal	March 2012
Dehydrogenation mechanisms of methyl-cyclohexane on γ-Al2O3 supported Pt13: Impact of cluster ductility Zhao, Wei; Chizallet, Céline; Sautet, Philippe Journal of Catalysis, Vol. 370 https://doi.org/10.1016/j.jcat.2018.12.004	journal	February 2019
Carbon-supported PdM (M=Au and Sn) nanocatalysts for the electrooxidation of ethanol in high pH media He, Qinggang; Chen, Wei; Mukerjee, Sanjeev Journal of Power Sources, Vol. 187, Issue 2 https://doi.org/10.1016/j.jpowsour.2008.11.065	journal	February 2009
Adsorption of carbon monoxide Au/Pd(100) alloys in ultrahigh vacuum: Identification of adsorption sites Li, Zhenjun; Gao, Feng; Furlong, Octavio Surface Science, Vol. 604, Issue 2 https://doi.org/10.1016/j.susc.2009.10.031	journal	January 2010
Dilute Pd/Au Alloy Nanoparticles Embedded in Colloid-Templated Porous SiO 2 : Stable Au-Based Oxidation Catalysts Luneau, Mathilde; Shirman, Tanya; Filie, Amanda Chemistry of Materials, Vol. 31, Issue 15 https://doi.org/10.1021/acs.chemmater.9b01779	journal	July 2019
Guidelines to Achieving High Selectivity for the Hydrogenation of α,β-Unsaturated Aldehydes with Bimetallic and Dilute Alloy Catalysts: A Review Luneau, Mathilde; Lim, Jin Soo; Patel, Dipna A. Chemical Reviews, Vol. 120, Issue 23 https://doi.org/10.1021/acs.chemrev.0c00582	journal	October 2020
Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations Vignola, Emanuele; Steinmann, Stephan N.; Le Mapihan, Katell The Journal of Physical Chemistry C, Vol. 122, Issue 27 https://doi.org/10.1021/acs.jpcc.8b04108	journal	June 2018
Pd Segregation on the Surface of Bimetallic PdAu Nanoparticles Induced by Low Coverage of Adsorbed CO Mamatkulov, Mikhail; Yudanov, Ilya V.; Bukhtiyarov, Andrey V. The Journal of Physical Chemistry C, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpcc.8b07402	journal	October 2018
Dynamics of Surface Alloys: Rearrangement of Pd/Ag(111) Induced by CO and O ₂ van Spronsen, Matthijs A.; Daunmu, Kaining; O’Connor, Christopher R. The Journal of Physical Chemistry C, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpcc.8b08849	journal	October 2018
Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo Wexler, Robert B.; Qiu, Tian; Rappe, Andrew M. The Journal of Physical Chemistry C, Vol. 123, Issue 4 https://doi.org/10.1021/acs.jpcc.8b11093	journal	January 2019
Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts Lim, Jin Soo; Molinari, Nicola; Duanmu, Kaining The Journal of Physical Chemistry C, Vol. 123, Issue 26 https://doi.org/10.1021/acs.jpcc.9b04863	journal	May 2019
Surface Composition Evolution of Bimetallic Alloys under Reaction Conditions Meng, Jun; Zhu, Beien; Gao, Yi The Journal of Physical Chemistry C, Vol. 123, Issue 46 https://doi.org/10.1021/acs.jpcc.9b08398	journal	October 2019
Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling Guo, Han; Sautet, Philippe; Alexandrova, Anastassia N. The Journal of Physical Chemistry Letters, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jpclett.0c00548	journal	March 2020
Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation Sun, Geng; Alexandrova, Anastassia N.; Sautet, Philippe ACS Catalysis, Vol. 10, Issue 9 https://doi.org/10.1021/acscatal.0c00824	journal	April 2020
Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts Sun, Geng; Fuller, Jack T.; Alexandrova, Anastassia N. ACS Catalysis, Vol. 11, Issue 3 https://doi.org/10.1021/acscatal.0c05421	journal	January 2021
Entropic Control of HD Exchange Rates over Dilute Pd-in-Au Alloy Nanoparticle Catalysts van der Hoeven, Jessi E. S.; Ngan, Hio Tong; Taylor, Austin ACS Catalysis, Vol. 11, Issue 12 https://doi.org/10.1021/acscatal.1c01400	journal	June 2021
Integrated Catalysis-Surface Science-Theory Approach to Understand Selectivity in the Hydrogenation of 1-Hexyne to 1-Hexene on PdAu Single-Atom Alloy Catalysts Liu, Jilei; Uhlman, Matthew B.; Montemore, Matthew M. ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b00491	journal	August 2019
Achieving High Selectivity for Alkyne Hydrogenation at High Conversions with Compositionally Optimized PdAu Nanoparticle Catalysts in Raspberry Colloid-Templated SiO ₂ Luneau, Mathilde; Shirman, Tanya; Foucher, Alexandre C. ACS Catalysis, Vol. 10, Issue 1 https://doi.org/10.1021/acscatal.9b04243	journal	November 2019
Mechanism of the Accelerated Water Formation Reaction under Interfacial Confinement Wang, Mengen; Zhou, Chen; Akter, Nusnin ACS Catalysis, Vol. 10, Issue 11 https://doi.org/10.1021/acscatal.9b05289	journal	April 2020
Structural Rearrangement of Au–Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study Xu, Cong-Qiao; Lee, Mal-Soon; Wang, Yang-Gang ACS Nano, Vol. 11, Issue 2 https://doi.org/10.1021/acsnano.6b07409	journal	January 2017
Bimetallic Palladium−Gold Nanostructures: Application in Ethanol Oxidation Ksar, Fayçal; Ramos, Laurence; Keita, Bineta Chemistry of Materials, Vol. 21, Issue 15 https://doi.org/10.1021/cm901364w	journal	August 2009
CO Adsorption-Driven Surface Segregation of Pd on Au/Pd Bimetallic Surfaces: Role of Defects and Effect on CO Oxidation Kim, Hyun You; Henkelman, Graeme ACS Catalysis, Vol. 3, Issue 11 https://doi.org/10.1021/cs4006259	journal	October 2013
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction Steinmann, Stephan N.; Corminboeuf, Clemence Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200602x	journal	October 2011
Surface Structure and Reactivity in the Cyclization of Acetylene to Benzene with Pd Overlayers and Pd/Au Surface Alloys on Au{111} Baddeley, Christopher J.; Ormerod, R. Mark; Stephenson, Andrew W. The Journal of Physical Chemistry, Vol. 99, Issue 14 https://doi.org/10.1021/j100014a039	journal	April 1995
Adsorbate-Driven Morphological Changes of a Gold Surface at Low Temperatures Hrbek, Jan; Hoffmann, Friedrich M.; Park, Joon B. Journal of the American Chemical Society, Vol. 130, Issue 51 https://doi.org/10.1021/ja8081268	journal	December 2008
Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics Lim, Jin Soo; Vandermause, Jonathan; van Spronsen, Matthijs A. Journal of the American Chemical Society, Vol. 142, Issue 37 https://doi.org/10.1021/jacs.0c06401	journal	August 2020
Extensive ab Initio Study of the C ₂ O ₂ , C ₂ S ₂ , and C ₂ OS Systems: Stabilities and Singlet−Triplet Energy Gaps Talbi, D.; Chandler, G. S. The Journal of Physical Chemistry A, Vol. 104, Issue 24 https://doi.org/10.1021/jp000732d	journal	June 2000
The CO/Pt(111) Puzzle ^† Feibelman, Peter J.; Hammer, B.; Nørskov, J. K. The Journal of Physical Chemistry B, Vol. 105, Issue 18 https://doi.org/10.1021/jp002302t	journal	May 2001
High-Pressure Studies of CO Adsorption on Pd(111) by X-ray Photoelectron Spectroscopy and Sum-Frequency Generation Kaichev, Vasiliy V.; Prosvirin, Igor P.; Bukhtiyarov, Valerii I. The Journal of Physical Chemistry B, Vol. 107, Issue 15 https://doi.org/10.1021/jp021992t	journal	April 2003
Universal Phenomena of CO Adsorption on Gold Surfaces with Low-Coordinated Sites Yim, Wai-Leung; Nowitzki, Tobias; Necke, Mandus The Journal of Physical Chemistry C, Vol. 111, Issue 1 https://doi.org/10.1021/jp0665729	journal	January 2007
Characterization and Chemical Properties of Pd−Au Alloy Surfaces ^† Wei, Tao; Wang, Jinhai; Goodman, D. Wayne The Journal of Physical Chemistry C, Vol. 111, Issue 25 https://doi.org/10.1021/jp067177l	journal	June 2007
Adsorbate-Induced Changes in the Surface Composition of Bimetallic Clusters: Pt−Au on TiO ₂ (110) Tenney, Samuel A.; Ratliff, Jay S.; Roberts, Christopher C. The Journal of Physical Chemistry C, Vol. 114, Issue 49 https://doi.org/10.1021/jp108939h	journal	November 2010
CO-Induced Diffusion of Ni Atoms to the Surface of Ni–Au Clusters on TiO ₂ (110) Tenney, Samuel A.; He, Wei; Roberts, Christopher C. The Journal of Physical Chemistry C, Vol. 115, Issue 22 https://doi.org/10.1021/jp2014258	journal	May 2011
Nucleation, Growth, and Adsorbate-Induced Changes in Composition for Co–Au Bimetallic Clusters on TiO ₂ Galhenage, Randima P.; Ammal, Salai C.; Yan, Hui The Journal of Physical Chemistry C, Vol. 116, Issue 46 https://doi.org/10.1021/jp307888p	journal	November 2012
Role of Small Pd Ensembles in Boosting CO Oxidation in AuPd Alloys Ham, Hyung Chul; Stephens, J. Adam; Hwang, Gyeong S. The Journal of Physical Chemistry Letters, Vol. 3, Issue 5 https://doi.org/10.1021/jz201585q	journal	February 2012
Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts Ouyang, Mengyao; Papanikolaou, Konstantinos G.; Boubnov, Alexey Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21555-z	journal	March 2021
On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events Vandermause, Jonathan; Torrisi, Steven B.; Batzner, Simon npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0283-z	journal	March 2020
Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene Xie, Yu; Vandermause, Jonathan; Sun, Lixin npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00510-y	journal	March 2021
Enhancing catalytic performance of dilute metal alloy nanomaterials Luneau, Mathilde; Guan, Erjia; Chen, Wei Communications Chemistry, Vol. 3, Issue 1 https://doi.org/10.1038/s42004-020-0293-2	journal	April 2020
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
Direct formation of hydrogen peroxide from H2/O2 using a gold catalyst Landon, Philip; Collier, Paul J.; Papworth, Adam J. Chemical Communications, Issue 18 https://doi.org/10.1039/b205248m	journal	August 2002
Direct synthesis of hydrogen peroxide from H2 and O2 using Pd and Au catalysts Landon, Philip; Collier, Paul J.; Carley, Albert F. Physical Chemistry Chemical Physics, Vol. 5, Issue 9 https://doi.org/10.1039/b211338b	journal	April 2003
The interaction of CO with PdAg/Pd(111) surface alloys—A case study of ensemble effects on a bimetallic surface Ma, Yunsheng; Diemant, T.; Bansmann, J. Physical Chemistry Chemical Physics, Vol. 13, Issue 22 https://doi.org/10.1039/c1cp00009h	journal	January 2011
Action of bimetallic nanocatalysts under reaction conditions and during catalysis: evolution of chemistry from high vacuum conditions to reaction conditions Tao, Franklin (Feng); Zhang, Shiran; Nguyen, Luan Chemical Society Reviews, Vol. 41, Issue 24 https://doi.org/10.1039/c2cs35185d	journal	January 2012
Alloys in catalysis: phase separation and surface segregation phenomena in response to the reactive environment Zafeiratos, Spiros; Piccinin, Simone; Teschner, Detre Catalysis Science & Technology, Vol. 2, Issue 9 https://doi.org/10.1039/c2cy00487a	journal	January 2012
Molecular adsorption at Pt(111). How accurate are DFT functionals? Gautier, Sarah; Steinmann, Stephan N.; Michel, Carine Physical Chemistry Chemical Physics, Vol. 17, Issue 43 https://doi.org/10.1039/c5cp04534g	journal	January 2015
Understanding the atomic-level process of CO-adsorption-driven surface segregation of Pd in (AuPd) ₁₄₇ bimetallic nanoparticles An, Hyesung; Ha, Hyunwoo; Yoo, Mi Nanoscale, Vol. 9, Issue 33 https://doi.org/10.1039/c7nr04435f	journal	January 2017
Predicting aggregation energy for single atom bimetallic catalysts on clean and O* adsorbed surfaces through machine learning models Lu, Zhuole; Yadav, Shwetank; Singh, Chandra Veer Catalysis Science & Technology, Vol. 10, Issue 1 https://doi.org/10.1039/c9cy02070e	journal	January 2020
A generalized-gradient approximation exchange hole model for dispersion coefficients Steinmann, Stephan N.; Corminboeuf, Clemence The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3545985	journal	January 2011
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
The theory of reactions involving proton transfers Bell, Ronald Percy Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 154, Issue 882, p. 414-429 https://doi.org/10.1098/rspa.1936.0060	journal	April 1936
Catalyst design for enhanced sustainability through fundamental surface chemistry Personick, Michelle L.; Montemore, Matthew M.; Kaxiras, Efthimios Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2061 https://doi.org/10.1098/rsta.2015.0077	journal	February 2016
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Constant-pressure equations of motion Hoover, William G. Physical Review A, Vol. 34, Issue 3 https://doi.org/10.1103/PhysRevA.34.2499	journal	September 1986
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
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
First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Mason, Sara E.; Grinberg, Ilya; Rappe, Andrew M. Physical Review B, Vol. 69, Issue 16 https://doi.org/10.1103/PhysRevB.69.161401	journal	April 2004
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
Temperature and pressure effects in CO titration of ensembles in PdAu(111) alloys using first principles García-Mota, Mónica; López, Núria Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075411	journal	August 2010
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
CO adsorption on Pd(111) and Pd(100): Low and high pressure correlations Szanyi, János; Kuhn, W. Kevin; Goodman, D. Wayne Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 11, Issue 4 https://doi.org/10.1116/1.578532	journal	July 1993
Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles Tao, F.; Grass, M. E.; Zhang, Y. Science, Vol. 322, Issue 5903 https://doi.org/10.1126/science.1164170	journal	November 2008
On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare Events Jonathan, Vandermause,; B., Torrisi, Steven; Simon, Batzner, Materials Cloud https://doi.org/10.24435/materialscloud:2020.0017/v1	dataset	January 2020

Similar Records

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

Journal Article · Tue Jun 11 20:00:00 EDT 2019 · Journal of Physical Chemistry. C · OSTI ID:1595403

Dynamic restructuring drives catalytic activity on nanoporous gold–silver alloy catalysts

Journal Article · Sun Dec 18 19:00:00 EST 2016 · Nature Materials · OSTI ID:1414360

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Adsorption
Dissolution
Gold
Monomers
Palladium

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Citation Formats

References (78)

Similar Records

Related Subjects