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Title: Surface-supported cluster catalysis: Ensembles of metastable states run the show

Abstract

It has recently been demonstrated that the dynamic behaviour of surface-supported nanocluster catalysts in realistic reaction conditions defies conventional models used in catalysis. This opens new doors in catalysis by giving more leverage in catalyst design, but also requires a major revision of the understanding of how dynamic heterogeneous catalytic interfaces operate, as well as of the computational approaches of catalyst modelling, and experimental methods of catalyst characterization. Key aspects of the new paradigm include the collective action of many catalyst states that form a statistical ensemble in reacting conditions, the catalytic activity and selectivity being driven by rare and metastable catalyst states, reaction thermodynamics and kinetics being controlled by different states of the catalyst, broken scaling relationships, non-Arrhenius behaviours, and catalyst dynamic restructuring being an essential part of the reaction mechanism. For computation, this complexity means the departure from the standard DFT calculations of reaction mechanisms on a single catalyst structure. For experiment, it calls for the development of operando characterization tools with the per-site resolution and the ability to find the minority sites that govern the catalytic activity. For catalyst design, the goal becomes the creation of the catalyst state (geometric and electronic) that might not be presentmore » in the as-prepared catalyst, but would develop in the reaction conditions and would have the desired activity then. While cluster catalysts are the most dramatic in their dynamic fluxionality, other amorphous interfaces also exhibit some of it, and thus are also subject to similar paradigm revision.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of California, Los Angeles, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1594588
Alternate Identifier(s):
OSTI ID: 1518493
Grant/Contract Number:  
SC0019152; DE‐SC0019152
Resource Type:
Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Volume: 9; Journal Issue: 6; Journal ID: ISSN 1759-0876
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; cluster catalysis; computational catalysis; ensembles; fluxionality; metastable states

Citation Formats

Zandkarimi, Borna, and Alexandrova, Anastassia N. Surface-supported cluster catalysis: Ensembles of metastable states run the show. United States: N. p., 2019. Web. doi:10.1002/wcms.1420.
Zandkarimi, Borna, & Alexandrova, Anastassia N. Surface-supported cluster catalysis: Ensembles of metastable states run the show. United States. doi:10.1002/wcms.1420.
Zandkarimi, Borna, and Alexandrova, Anastassia N. Tue . "Surface-supported cluster catalysis: Ensembles of metastable states run the show". United States. doi:10.1002/wcms.1420.
@article{osti_1594588,
title = {Surface-supported cluster catalysis: Ensembles of metastable states run the show},
author = {Zandkarimi, Borna and Alexandrova, Anastassia N.},
abstractNote = {It has recently been demonstrated that the dynamic behaviour of surface-supported nanocluster catalysts in realistic reaction conditions defies conventional models used in catalysis. This opens new doors in catalysis by giving more leverage in catalyst design, but also requires a major revision of the understanding of how dynamic heterogeneous catalytic interfaces operate, as well as of the computational approaches of catalyst modelling, and experimental methods of catalyst characterization. Key aspects of the new paradigm include the collective action of many catalyst states that form a statistical ensemble in reacting conditions, the catalytic activity and selectivity being driven by rare and metastable catalyst states, reaction thermodynamics and kinetics being controlled by different states of the catalyst, broken scaling relationships, non-Arrhenius behaviours, and catalyst dynamic restructuring being an essential part of the reaction mechanism. For computation, this complexity means the departure from the standard DFT calculations of reaction mechanisms on a single catalyst structure. For experiment, it calls for the development of operando characterization tools with the per-site resolution and the ability to find the minority sites that govern the catalytic activity. For catalyst design, the goal becomes the creation of the catalyst state (geometric and electronic) that might not be present in the as-prepared catalyst, but would develop in the reaction conditions and would have the desired activity then. While cluster catalysts are the most dramatic in their dynamic fluxionality, other amorphous interfaces also exhibit some of it, and thus are also subject to similar paradigm revision.},
doi = {10.1002/wcms.1420},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 6,
volume = 9,
place = {United States},
year = {2019},
month = {5}
}

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  • Zhang, Zisheng; Jimenez-Izal, Elisa; Hermans, Ive
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 1
  • DOI: 10.1021/acs.jpclett.8b03373

Why gold is the noblest of all the metals
journal, July 1995


Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Operando chemistry of catalyst surfaces during catalysis
journal, January 2017

  • Dou, Jian; Sun, Zaicheng; Opalade, Adedamola A.
  • Chemical Society Reviews, Vol. 46, Issue 7
  • DOI: 10.1039/C6CS00931J

Oxidative strong metal–support interactions (OMSI) of supported platinum-group metal catalysts
journal, January 2018

  • Tang, Hailian; Su, Yang; Guo, Yalin
  • Chemical Science, Vol. 9, Issue 32
  • DOI: 10.1039/C8SC01392F

Reactivity of diatomics and of ethylene on zeolite-supported 13-atom platinum nanoclusters
journal, January 2016

  • Keppeler, M.; Bräuning, G.; Radhakrishnan, S. G.
  • Catalysis Science & Technology, Vol. 6, Issue 18
  • DOI: 10.1039/C6CY00182C

Stochastic Self-Consistent Second-Order Green’s Function Method for Correlation Energies of Large Electronic Systems
journal, October 2017

  • Neuhauser, Daniel; Baer, Roi; Zgid, Dominika
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 11
  • DOI: 10.1021/acs.jctc.7b00792

Novel Gold Catalysts for the Oxidation of Carbon Monoxide at a Temperature far Below 0 °C
journal, February 1987

  • Haruta, Masatake; Kobayashi, Tetsuhiko; Sano, Hiroshi
  • Chemistry Letters, Vol. 16, Issue 2
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Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity
journal, February 2018

  • Sun, Geng; Sautet, Philippe
  • Journal of the American Chemical Society, Vol. 140, Issue 8
  • DOI: 10.1021/jacs.7b11239

Computational Design of Clusters for Catalysis
journal, April 2018


Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
journal, July 1997

  • Wales, David J.; Doye, Jonathan P. K.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 28
  • DOI: 10.1021/jp970984n

Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995


Comment on “Taming multiple valency with density functionals: A case study of defective ceria”
journal, December 2005


Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation
journal, July 2018


From conventional in situ to operando studies in Raman spectroscopy
journal, March 2006


Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al 2 O 3
journal, August 2017

  • Ha, Mai-Anh; Baxter, Eric T.; Cass, Ashley C.
  • Journal of the American Chemical Society, Vol. 139, Issue 33
  • DOI: 10.1021/jacs.7b05894

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles
journal, April 2018


Introduction to Special Issue on Operando and In Situ Studies of Catalysis
journal, September 2012

  • Jones, Christopher W.; Tao, Franklin (Feng); Garland, Marc V.
  • ACS Catalysis, Vol. 2, Issue 11
  • DOI: 10.1021/cs3006692

Quantum effects on the structure of pure and binary metallic nanoclusters
journal, August 2005


Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic G W Approach
journal, August 2014


Structural, Electronic, and Impurity-Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters
journal, March 2003

  • Häkkinen, Hannu; Abbet, Stéphane; Sanchez, Antonio
  • Angewandte Chemie International Edition, Vol. 42, Issue 11
  • DOI: 10.1002/anie.200390334

Koopmans’ springs to life
journal, December 2009

  • Salzner, Ulrike; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 23
  • DOI: 10.1063/1.3269030

Strong metal-support interactions
journal, November 1987