Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis

Zhang, Zisheng; Zandkarimi, Borna; Munarriz, Julen; Dickerson, Claire E.; Alexandrova, Anastassia N.

doi:10.1002/cctc.202200345

Title: Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis

Abstract

Abstract The Sabatier activity volcano provides intuitive guide for catalyst design, but also imposes fundamental limitations on the composition and maximal activity of catalysts. We show that the ORR activity volcano is shifted and reshaped by the potential‐dependent fluxionality of subnano cluster catalysts. Fluxionality causes the typically under‐binding Ag/Au to gain optimal activity in the cluster form, and surpass Pt/Pd. Furthermore, isomerization of clusters as a function of the potential breaks linear scaling relationships, enabling surpassing the volcano “apex” relative to the bulk. The effect is likely general for fluxional cluster catalysts.

Authors:

Zhang, Zisheng ^[1]; Zandkarimi, Borna ^[1]; Munarriz, Julen ^[1]; Dickerson, Claire E. ^[1];

^[1]

University of California, Los Angeles, CA (United States)

Publication Date:: Fri May 20 00:00:00 EDT 2022

Research Org.:: Univ. of Utah, Salt Lake City, UT (United States); Univ. of California, Los Angeles, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1976293

Alternate Identifier(s):: OSTI ID: 1871363

Grant/Contract Number:: SC0020125

Resource Type:: Accepted Manuscript

Journal Name:: ChemCatChem

Additional Journal Information:: Journal Volume: 14; Journal Issue: 15; Journal ID: ISSN 1867-3880

Publisher:: ChemPubSoc Europe

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; cluster catalysis; fluxionality; electrochemistry; sabatier principle; oxygen reduction reaction

Citation Formats


                    Zhang, Zisheng, Zandkarimi, Borna, Munarriz, Julen, Dickerson, Claire E., and Alexandrova, Anastassia N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis.  United States: N. p., 2022. 
Web.  doi:10.1002/cctc.202200345.

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                    Zhang, Zisheng, Zandkarimi, Borna, Munarriz, Julen, Dickerson, Claire E., & Alexandrova, Anastassia N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis.  United States.  https://doi.org/10.1002/cctc.202200345

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                    Zhang, Zisheng, Zandkarimi, Borna, Munarriz, Julen, Dickerson, Claire E., and Alexandrova, Anastassia N. Fri .  
"Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis".  United States.  https://doi.org/10.1002/cctc.202200345.  https://www.osti.gov/servlets/purl/1976293.

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@article{osti_1976293,

  title        = {Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis},

  author       = {Zhang, Zisheng and Zandkarimi, Borna and Munarriz, Julen and Dickerson, Claire E. and Alexandrova, Anastassia N.},

  abstractNote = {Abstract The Sabatier activity volcano provides intuitive guide for catalyst design, but also imposes fundamental limitations on the composition and maximal activity of catalysts. We show that the ORR activity volcano is shifted and reshaped by the potential‐dependent fluxionality of subnano cluster catalysts. Fluxionality causes the typically under‐binding Ag/Au to gain optimal activity in the cluster form, and surpass Pt/Pd. Furthermore, isomerization of clusters as a function of the potential breaks linear scaling relationships, enabling surpassing the volcano “apex” relative to the bulk. The effect is likely general for fluxional cluster catalysts.},

  doi          = {10.1002/cctc.202200345},

  journal      = {ChemCatChem},

  number       = 15,

  volume       = 14,

  place        = {United States},

  year         = {Fri May 20 00:00:00 EDT 2022},

  month        = {Fri May 20 00:00:00 EDT 2022}

}

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Works referenced in this record:

Lanthanide-regulated oxygen evolution activity of face-sharing IrO6 dimers in 6H-perovskite electrocatalysts
journal, November 2020

Feng, Weiqiang; Chen, Hui; Zhang, Qi
Chinese Journal of Catalysis, Vol. 41, Issue 11
DOI: 10.1016/S1872-2067(20)63628-2

A generalized-gradient approximation exchange hole model for dispersion coefficients
journal, January 2011

Steinmann, Stephan N.; Corminboeuf, Clemence
The Journal of Chemical Physics, Vol. 134, Issue 4
DOI: 10.1063/1.3545985

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
The Journal of Chemical Physics, Vol. 140, Issue 8
DOI: 10.1063/1.4865107

Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt ₇ on Al ₂ O ₃
journal, March 2018

Zhai, Huanchen; Alexandrova, Anastassia N.
The Journal of Physical Chemistry Letters, Vol. 9, Issue 7
DOI: 10.1021/acs.jpclett.8b00379

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Enhanced oxygen reduction activity of size-selected platinum subnanocluster catalysts: Pt _n ( n = 3–9)
journal, January 2022

Ohnuma, Akira; Takahashi, Koki; Tsunoyama, Hironori
Catalysis Science & Technology, Vol. 12, Issue 5
DOI: 10.1039/D1CY00573A

The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions
journal, May 2021

Ooka, Hideshi; Huang, Jun; Exner, Kai S.
Frontiers in Energy Research, Vol. 9
DOI: 10.3389/fenrg.2021.654460

Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis?
journal, August 2020

Zandkarimi, Borna; Alexandrova, Anastassia N.
The Journal of Physical Chemistry C, Vol. 124, Issue 36
DOI: 10.1021/acs.jpcc.0c04136

Beyond the Traditional Volcano Concept: Overpotential-Dependent Volcano Plots Exemplified by the Chlorine Evolution Reaction over Transition-Metal Oxides
journal, June 2019

Exner, Kai S.
The Journal of Physical Chemistry C, Vol. 123, Issue 27
DOI: 10.1021/acs.jpcc.9b05364

Fluxionality of Catalytic Clusters: When It Matters and How to Address It
journal, February 2017

Zhai, Huanchen; Alexandrova, Anastassia N.
ACS Catalysis, Vol. 7, Issue 3
DOI: 10.1021/acscatal.6b03243

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
DOI: 10.1103/PhysRevB.54.11169

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment
journal, January 2016

Steinmann, Stephan N.; Sautet, Philippe
The Journal of Physical Chemistry C, Vol. 120, Issue 10
DOI: 10.1021/acs.jpcc.6b01938

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy
journal, January 2020

Liu, Jin-Cheng; Xiao, Hai; Li, Jun
Journal of the American Chemical Society, Vol. 142, Issue 7
DOI: 10.1021/jacs.9b06808

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
DOI: 10.1103/PhysRevB.59.1758

Size-dependent electronic structure controls activity for ethanol electro-oxidation at Pt _n /indium tin oxide (n = 1 to 14)
journal, January 2015

von Weber, Alexander; Baxter, Eric T.; Proch, Sebastian
Physical Chemistry Chemical Physics, Vol. 17, Issue 27
DOI: 10.1039/C5CP01824B

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Adamo, Carlo; Barone, Vincenzo
The Journal of Chemical Physics, Vol. 110, Issue 13
DOI: 10.1063/1.478522

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Kresse, G.; Hafner, J.
Physical Review B, Vol. 49, Issue 20, p. 14251-14269
DOI: 10.1103/PhysRevB.49.14251

Catalytic Oxidation of Carbon Monoxide on Monodispersed Platinum Clusters: Each Atom Counts
journal, April 1999

Heiz, U.; Sanchez, A.; Abbet, S.
Journal of the American Chemical Society, Vol. 121, Issue 13
DOI: 10.1021/ja983616l

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces
journal, January 2020

Zhang, Zisheng; Zandkarimi, Borna; Alexandrova, Anastassia N.
Accounts of Chemical Research, Vol. 53, Issue 2
DOI: 10.1021/acs.accounts.9b00531

Structural absorption by barbule microstructures of super black bird of paradise feathers
journal, January 2018

McCoy, Dakota E.; Feo, Teresa; Harvey, Todd Alan
Nature Communications, Vol. 9, Issue 1
DOI: 10.1038/s41467-017-02088-w

Diborane Interactions with Pt ₇ /Alumina: Preparation of Size-Controlled Borated Pt Model Catalysts
journal, January 2018

Baxter, Eric T.; Ha, Mai-Anh; Cass, Ashley C.
The Journal of Physical Chemistry C, Vol. 122, Issue 3
DOI: 10.1021/acs.jpcc.7b10423

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

Jimenez-Izal, Elisa; Zhai, Huanchen; Liu, Ji-Yuan
ACS Catalysis, Vol. 8, Issue 9
DOI: 10.1021/acscatal.8b02443

Oxygen Reduction Reaction Catalyzed by Noble Metal Clusters
journal, February 2018

Tang, Zhenghua; Wu, Wen; Wang, Kai
Catalysts, Vol. 8, Issue 2
DOI: 10.3390/catal8020065

Isomerizations of a Pt ₄ cluster revealed by spatiotemporal microscopic analysis
journal, January 2019

Imaoka, Takane; Toyonaga, Tetsuya; Morita, Mari
Chemical Communications, Vol. 55, Issue 33
DOI: 10.1039/C9CC00530G

Implicit self-consistent electrolyte model in plane-wave density-functional theory
journal, December 2019

Mathew, Kiran; Kolluru, V. S. Chaitanya; Mula, Srinidhi
The Journal of Chemical Physics, Vol. 151, Issue 23
DOI: 10.1063/1.5132354

Enhanced oxygen reduction activity of platinum subnanocluster catalysts through charge redistribution
journal, January 2019

Tsunoyama, Hironori; Ohnuma, Akira; Takahashi, Koki
Chemical Communications, Vol. 55, Issue 84
DOI: 10.1039/C9CC06327G

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis
journal, January 2019

Zandkarimi, Borna; Alexandrova, Anastassia N.
The Journal of Physical Chemistry Letters, Vol. 10, Issue 3
DOI: 10.1021/acs.jpclett.8b03680

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
The Journal of Physical Chemistry B, Vol. 108, Issue 46
DOI: 10.1021/jp047349j

Exceptional oxidation activity with size-controlled supported gold clusters of low atomicity
journal, August 2013

Corma, Avelino; Concepción, Patricia; Boronat, Mercedes
Nature Chemistry, Vol. 5, Issue 9
DOI: 10.1038/nchem.1721

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization
journal, November 2016

Zhai, Huanchen; Alexandrova, Anastassia N.
Journal of Chemical Theory and Computation, Vol. 12, Issue 12
DOI: 10.1021/acs.jctc.6b00994

First-Principles Modeling in Heterogeneous Electrocatalysis
journal, September 2018

Alfonso, Dominic; Tafen, De; Kauffmann, Douglas
Catalysts, Vol. 8, Issue 10
DOI: 10.3390/catal8100424

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
journal, May 2004

Bligaard, T.; Nørskov, J. K.; Dahl, S.
Journal of Catalysis, Vol. 224, Issue 1
DOI: 10.1016/j.jcat.2004.02.034

Modeling the HCOOH/CO ₂ Electrocatalytic Reaction: When Details Are Key
journal, June 2015

Steinmann, Stephan N.; Michel, Carine; Schwiedernoch, Renate
ChemPhysChem, Vol. 16, Issue 11
DOI: 10.1002/cphc.201500187

Characteristics and performance of two-dimensional materials for electrocatalysis
journal, December 2018

Chia, Xinyi; Pumera, Martin
Nature Catalysis, Vol. 1, Issue 12
DOI: 10.1038/s41929-018-0181-7

Impacts of electrode potentials and solvents on the electroreduction of CO ₂ : a comparison of theoretical approaches
journal, January 2015

Steinmann, Stephan N.; Michel, Carine; Schwiedernoch, Renate
Physical Chemistry Chemical Physics, Vol. 17, Issue 21
DOI: 10.1039/C5CP00946D

Strategies to Break the Scaling Relation toward Enhanced Oxygen Electrocatalysis
journal, December 2019

Huang, Zhen-Feng; Song, Jiajia; Dou, Shuo
Matter, Vol. 1, Issue 6
DOI: 10.1016/j.matt.2019.09.011

Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties
journal, September 1998

Valden, M.
Science, Vol. 281, Issue 5383
DOI: 10.1126/science.281.5383.1647

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Title: Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis

Abstract

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