skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms

Abstract

Multi-response maps show that atomically dispersed iron on alumina provides relatively high activity and good stability in low temperature CO oxidation.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical and Biomolecular Engineering, Catalysis Center for Energy Innovation, University of Delaware, Newark, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1581202
Grant/Contract Number:  
SC0001004
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Alexopoulos, Konstantinos, and Vlachos, Dionisios G. Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms. United Kingdom: N. p., 2020. Web. doi:10.1039/C9SC05944J.
Alexopoulos, Konstantinos, & Vlachos, Dionisios G. Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms. United Kingdom. doi:10.1039/C9SC05944J.
Alexopoulos, Konstantinos, and Vlachos, Dionisios G. Wed . "Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms". United Kingdom. doi:10.1039/C9SC05944J.
@article{osti_1581202,
title = {Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms},
author = {Alexopoulos, Konstantinos and Vlachos, Dionisios G.},
abstractNote = {Multi-response maps show that atomically dispersed iron on alumina provides relatively high activity and good stability in low temperature CO oxidation.},
doi = {10.1039/C9SC05944J},
journal = {Chemical Science},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9SC05944J

Save / Share:

Works referenced in this record:

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
journal, March 2011

  • De Moor, Bart A.; Ghysels, An; Reyniers, Marie-Françoise
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 4
  • DOI: 10.1021/ct1005505

Development of Low Temperature Three-Way Catalysts for Future Fuel Efficient Vehicles
journal, January 2015

  • Chen, By Hai-Ying; Chang, Hsiao-Lan (Russell)
  • Johnson Matthey Technology Review, Vol. 59, Issue 1
  • DOI: 10.1595/205651315X686011

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
journal, January 2018

  • Meyer, Benjamin; Sawatlon, Boodsarin; Heinen, Stefan
  • Chemical Science, Vol. 9, Issue 35
  • DOI: 10.1039/C8SC01949E

Projector augmented-wave method
journal, December 1994


Periodic DFT Study of Benzene Adsorption on Pd(100) and Pd(110) at Medium and Saturation Coverage
journal, September 2014

  • Canduela-Rodriguez, Gonzalo; Sabbe, Maarten K.; Reyniers, Marie-Françoise
  • The Journal of Physical Chemistry C, Vol. 118, Issue 37
  • DOI: 10.1021/jp506158c

CO Oxidation on Metal Oxide Supported Single Pt atoms: The Role of the Support
journal, June 2017


Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies
journal, May 2019


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Density Functional Theory-Computed Mechanisms of Ethylene and Diethyl Ether Formation from Ethanol on γ-Al 2 O 3 (100)
journal, August 2013

  • Christiansen, Matthew A.; Mpourmpakis, Giannis; Vlachos, Dionisios G.
  • ACS Catalysis, Vol. 3, Issue 9
  • DOI: 10.1021/cs4002833

Single atom gold catalysts for low-temperature CO oxidation
journal, October 2016


Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction
journal, January 2015

  • Busch, Michael; Wodrich, Matthew D.; Corminboeuf, Clémence
  • Chemical Science, Vol. 6, Issue 12
  • DOI: 10.1039/C5SC02910D

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
journal, May 2003


A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(1 1 1)
journal, March 2015

  • Christiansen, Matthew A.; Mpourmpakis, Giannis; Vlachos, Dionisios G.
  • Journal of Catalysis, Vol. 323
  • DOI: 10.1016/j.jcat.2014.12.024

Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces
journal, August 2004


Ab initiomolecular dynamics for liquid metals
journal, January 1993


A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 15
  • DOI: 10.1063/1.480097

Effect of the relationship between particle size, inter-particle distance, and metal loading of carbon supported fuel cell catalysts on their catalytic activity
journal, August 2012

  • Corradini, Patricia Gon; Pires, Felipe I.; Paganin, Valdecir A.
  • Journal of Nanoparticle Research, Vol. 14, Issue 9
  • DOI: 10.1007/s11051-012-1080-5

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


CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al 2 O 3 (010) Surface
journal, August 2013

  • Moses-DeBusk, Melanie; Yoon, Mina; Allard, Lawrence F.
  • Journal of the American Chemical Society, Vol. 135, Issue 34
  • DOI: 10.1021/ja401847c

Low-temperature carbon monoxide oxidation catalysed by regenerable atomically dispersed palladium on alumina
journal, September 2014

  • Peterson, Eric J.; DeLaRiva, Andrew T.; Lin, Sen
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5885

Atomically Dispersed Supported Metal Catalysts: Seeing Is Believing
journal, April 2019


Degree of rate control approach to computational catalyst screening
journal, October 2015


Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction
journal, April 2010

  • Hansgen, Danielle A.; Vlachos, Dionisios G.; Chen, Jingguang G.
  • Nature Chemistry, Vol. 2, Issue 6
  • DOI: 10.1038/nchem.626

Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts
journal, November 2013


Low Temperature CO oxidation over Iron Oxide Nanoparticles Decorating Internal Structures of a Mesoporous Alumina
journal, January 2017

  • Kim, Il Hee; Seo, Hyun Ook; Park, Eun Ji
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep40497

Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots
journal, January 2016

  • Wodrich, Matthew D.; Busch, Michael; Corminboeuf, Clémence
  • Chemical Science, Vol. 7, Issue 9
  • DOI: 10.1039/C6SC01660J

First-Principles Kinetic Study on the Effect of the Zeolite Framework on 1-Butanol Dehydration
journal, May 2016

  • John, Mathew; Alexopoulos, Konstantinos; Reyniers, Marie-Françoise
  • ACS Catalysis, Vol. 6, Issue 7
  • DOI: 10.1021/acscatal.6b00708

Trends in the Catalytic CO Oxidation Activity of Nanoparticles
journal, June 2008

  • Falsig, Hanne; Hvolbæk, Britt; Kristensen, Iben S.
  • Angewandte Chemie International Edition, Vol. 47, Issue 26
  • DOI: 10.1002/anie.200801479

Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum
journal, January 2011

  • Salciccioli, M.; Chen, Y.; Vlachos, D. G.
  • Industrial & Engineering Chemistry Research, Vol. 50, Issue 1
  • DOI: 10.1021/ie100364a

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


Is the water–gas shift reaction on Pt simple?
journal, July 2005


Mechanistic analysis of the role of metal oxophilicity in the hydrodeoxygenation of anisole
journal, March 2017


Thermodynamic determination of van der Waals radii of metals
journal, March 2011


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


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


First-Principles Kinetic and Spectroscopic Insights into Single-Atom Catalysis
journal, April 2019

  • Alexopoulos, Konstantinos; Wang, Yifan; Vlachos, Dionisios G.
  • ACS Catalysis, Vol. 9, Issue 6
  • DOI: 10.1021/acscatal.9b00179

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces
journal, May 2009

  • Jiang, T.; Mowbray, D. J.; Dobrin, S.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 24
  • DOI: 10.1021/jp811185g

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Electronic factors in catalysis: the volcano curve and the effect of promotion in catalytic ammonia synthesis
journal, December 2001


A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
journal, October 2011

  • Salciccioli, M.; Stamatakis, M.; Caratzoulas, S.
  • Chemical Engineering Science, Vol. 66, Issue 19
  • DOI: 10.1016/j.ces.2011.05.050

Identification of activity trends for CO oxidation on supported transition-metal single-atom catalysts
journal, January 2017

  • Xu, Haoxiang; Xu, Cong-Qiao; Cheng, Daojian
  • Catalysis Science & Technology, Vol. 7, Issue 24
  • DOI: 10.1039/C7CY00464H

Towards the computational design of solid catalysts
journal, April 2009

  • Nørskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

A perspective on the modeling of biomass processing
journal, January 2012

  • Guo, Na; Caratzoulas, Stavros; Doren, Douglas J.
  • Energy & Environmental Science, Vol. 5, Issue 5
  • DOI: 10.1039/c2ee02663e

The influence of platinum crystallite size on the electroreduction of oxygen
journal, April 1989

  • Watanabe, Masahiro; Sei, Haruhiko; Stonehart, Paul
  • Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 261, Issue 2
  • DOI: 10.1016/0022-0728(89)85006-5

Microreactor Modeling for Hydrogen Production from Ammonia Decomposition on Ruthenium
journal, June 2004

  • Deshmukh, S. R.; Mhadeshwar, A. B.; Vlachos, D. G.
  • Industrial & Engineering Chemistry Research, Vol. 43, Issue 12
  • DOI: 10.1021/ie030557y

Scaling Relations in Homogeneous Catalysis: Analyzing the Buchwald–Hartwig Amination Reaction
journal, November 2019