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Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Journal Article · · Chemical Reviews
 [1];  [2];  [2];  [2];  [3];  [2];  [4];  [5];  [6];  [7];  [2];  [2];  [8];  [9];  [10];  [2];  [2];  [5];  [6];  [2] more »;  [10];  [2] « less
  1. Harvard Univ., Cambridge, MA (United States); Harvard University
  2. Harvard Univ., Cambridge, MA (United States)
  3. Univ. of Florida, Gainesville, FL (United States)
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  5. Brookhaven National Lab. (BNL), Upton, NY (United States)
  6. Univ. of Pennsylvania, Philadelphia, PA (United States)
  7. Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
  8. Stony Brook Univ., NY (United States)
  9. Tulane Univ., New Orleans, LA (United States)
  10. Univ. of California, Los Angeles, CA (United States)
+ Show Author Affiliations
The development of new catalyst materials for energy-efficient chemical synthesis is critical as over 80% of industrial processes rely on catalysts, with many of the most energy-intensive processes specifically using heterogeneous catalysis. Catalytic performance is a complex interplay of phenomena involving temperature, pressure, gas composition, surface composition and structure over multiple length and time scales. In response to this complexity, the integrated approach to heterogeneous dilute-alloy catalysis reviewed here brings together materials synthesis, mechanistic surface chemistry, reaction kinetics, in-situ and operando characterization, and theoretical calculations in a coordinated effort to develop design principles to predict and improve catalytic selectivity. Dilute alloy catalysts—in which isolated atoms or small ensembles of the minority metal on the host metal lead to enhanced reactivity while retaining selectivity—are particularly promising as selective catalysts. Several dilute alloy materials using Au, Ag and Cu as the majority host element, including more recently introduced support-free nanoporous metals and oxide-supported nanoparticle "raspberry colloid templated (RCT)" materials, are reviewed for selective oxidation and hydrogenation reactions. Progress in understanding how such dilute alloy catalysts can be used to enhance selectivity of key synthetic reactions is reviewed, including quantitative scaling from model studies to catalytic conditions. The dynamic evolution of catalyst structure and composition studied in surface science and catalytic conditions and their relationship to catalytic function are also discussed, followed by advanced characterization and theoretical modeling that have been developed to determine the distribution of minority metal atoms at or near the surface. Furthermore, the integrated approach demonstrates the success of bridging the divide between fundamental knowledge and design of catalytic processes in complex catalytic systems, which can accelerate the development of new and efficient catalytic processes.
Research Organization:
Harvard Univ., Cambridge, MA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; SC0012573
OSTI ID:
1867202
Alternate ID(s):
OSTI ID: 1876682
Report Number(s):
LLNL-JRNL-819644
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 9 Vol. 122; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Crossing the great divide between single-crystal reactivity and actual catalyst selectivity with pressure transients journal November 2018
Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity journal November 2019
Enhancing catalytic performance of dilute metal alloy nanomaterials journal April 2020
In-Situ TEM visualization of vacancy injection and chemical partition during oxidation of Ni-Cr nanoparticles journal January 2014
Chapter 1. Introduction to Nanoporous Gold book March 2012
A computational study of H 2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110) journal January 2007
On the theoretical understanding of the unexpected O 2 activation by nanoporous gold journal January 2011
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement journal January 2014
Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation journal January 2014
CO oxidation on single and multilayer Pd oxides on Pd(111): mechanistic insights from RAIRS journal January 2014
Effect of annealing in oxygen on alloy structures of Pd–Au bimetallic model catalysts journal January 2015
Optimisation of preparation method for Pd doped Cu/Al 2 O 3 catalysts for selective acetylene hydrogenation journal January 2015
Acetylene hydrogenation over structured Au–Pd catalysts journal January 2016
Perspectives on zeolite-encapsulated metal nanoparticles and their applications in catalysis journal January 2016
Engineering on-chip nanoporous gold material libraries via precision photothermal treatment journal January 2016
Controlling O coverage and stability by alloying Au and Ag journal January 2016
Nanosized Pd–Au bimetallic phases on carbon nanotubes for selective phenylacetylene hydrogenation journal January 2017
Bridging model and real catalysts: general discussion journal January 2016
How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations journal January 2017
Mechanistic insights on ethanol dehydrogenation on Pd–Au model catalysts: a combined experimental and DFT study journal January 2017
Palladium–gold single atom alloy catalysts for liquid phase selective hydrogenation of 1-hexyne journal January 2017
Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110) journal January 2018
Compositional effect of two-dimensional monodisperse AuPd bimetallic nanoparticle arrays fabricated by block copolymer nanopatterning on catalytic activity of CO oxidation journal January 2018
First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reaction journal January 2018
Efficient and selective carbon–carbon coupling on coke-resistant PdAu single-atom alloys journal January 2019
Multitribe evolutionary search for stable Cu–Pd–Ag nanoparticles using neural network models journal January 2019
Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface journal January 2019
Growth and auto-oxidation of Pd on single-layer AgO x /Ag(111) journal January 2020
Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111) journal January 2019
Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy journal January 2020
Stabilization of a nanoporous NiCu dilute alloy catalyst for non-oxidative ethanol dehydrogenation journal January 2020
Fabrication and characterization of nanoporous gold composites through chemical dealloying of two phase Al–Au alloys journal January 2009
Stabilizing metal nanoparticles for heterogeneous catalysis journal January 2010
Advanced X-ray absorption and emission spectroscopy: in situ catalytic studies journal January 2010
The interaction of CO with PdAg/Pd(111) surface alloys—A case study of ensemble effects on a bimetallic surface journal January 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
Nanoporous gold: a new gold catalyst with tunable properties journal January 2011
Formation, atomic distribution and mixing energy in two-dimensional PdxAg1−x surface alloys on Pd(111) journal January 2012
Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts journal January 2012
Nanoporous metals: fabrication strategies and advanced electrochemical applications in catalysis, sensing and energy systems journal January 2012
Designing bimetallic catalysts for a green and sustainable future journal January 2012
Alloys in catalysis: phase separation and surface segregation phenomena in response to the reactive environment journal January 2012
Single atom alloy surface analogs in Pd0.18Cu15 nanoparticles for selective hydrogenation reactions journal January 2013
Promotional effect of Pd single atoms on Au nanoparticles supported on silica for the selective hydrogenation of acetylene in excess ethylene journal January 2014
Size-controlled synthesis and characterization of thiol-stabilized gold nanoparticles journal November 2005
Mesoscopic restructuring and mass transport of metal atoms during reduction of the Ag(111)-p(4×4)-O surface with CO journal February 2007
Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters
  • Glasner, Dana; Frenkel, Anatoly I.
  • X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings https://doi.org/10.1063/1.2644651
conference January 2007
Three-dimensional morphology of nanoporous gold journal June 2008
Neural network models of potential energy surfaces journal September 1995
Short range order in bimetallic nanoalloys: An extended X-ray absorption fine structure study journal February 2013
Effect of nanoscale flows on the surface structure of nanoporous catalysts journal June 2017
CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies journal September 2017
c-T phase diagram and Landau free energies of (AgAu) 55 nanoalloy via neural-network molecular dynamic simulations journal October 2017
SchNet – A deep learning architecture for molecules and materials journal June 2018
Building machine learning force fields for nanoclusters journal June 2018
Stability of functionalized platform molecules on Au(111) journal December 2018
Elucidating the composition of PtAg surface alloys with atomic-scale imaging and spectroscopy journal October 2019
Surface composition of AgPd single-atom alloy catalyst in an oxidative environment journal May 2021
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K journal February 2017
Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition journal July 2018
Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface journal September 2020
Electrochemical CO 2 to CO reduction at high current densities using a nanoporous gold catalyst journal November 2020
On machine learning force fields for metallic nanoparticles journal January 2019
Recent advances in x-ray absorption spectroscopy journal October 2004
EXAFS for liquids journal January 2001
Representing potential energy surfaces by high-dimensional neural network potentials journal April 2014
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
X-ray-absorption study of the interaction of hydrogen with clusters of supported palladium journal May 1989
Surface energy and work function of elemental metals journal September 1992
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface journal March 2006
Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface journal March 2008
Accurate interatomic force fields via machine learning with covariant kernels journal June 2017
Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles journal May 2018
Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms journal December 2009
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics journal April 2018
Tuning the onset of ferromagnetism in heterogeneous bimetallic nanoparticles by gas phase doping journal November 2017
Unsupervised landmark analysis for jump detection in molecular dynamics simulations journal May 2019
Topology evolution during coarsening of nanoscale metal network structures journal July 2019
Theoretical approaches to x-ray absorption fine structure journal July 2000
Effect of undercoordinated Ag(111) defect sites on the adsorption of ethanol journal May 2020
Toward digitally controlled catalyst architectures: Hierarchical nanoporous gold via 3D printing journal August 2018
The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation journal April 2008
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene journal June 2008
Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation journal September 2008
Nanoporous Gold Catalysts for Selective Gas-Phase Oxidative Coupling of Methanol at Low Temperature journal January 2010
Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations journal March 2012
Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts journal July 2013
Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties journal September 1998
Combining theory and experiment in electrocatalysis: Insights into materials design journal January 2017
Electrified methane reforming: A compact approach to greener industrial hydrogen production journal May 2019
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials journal January 2016
Application of Exafs to Molten Salts and Ionic Liquid Technology journal August 2005
Nanoporous Metals Fabricated through Electrochemical Dealloying of Ag-Au-Pt with Systematic Variation of Au:Pt Ratio journal October 2013
Monolithic nanoporous copper by dealloying Mn–Cu journal October 2006
Unsupervised landmark analysis for jump detection in molecular dynamics simulations dataset January 2019
On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare Events dataset January 2020
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials dataset January 2022
Surface Chemistry in Nanoscale Materials journal December 2009

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