Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm

doi:10.1039/C9RE00356H

Title: Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm

Abstract

We combine importance sampling and kernel regression techniques to efficiently predict site-averaged kinetics for isolated catalyst sites on amorphous supports.

Authors:

^[1];

^[2];

^[3]

Department of Chemical Engineering, University of California, Santa Barbara, USA
Department of Chemical Engineering, University of California, Santa Barbara, USA, Department of Chemistry
Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, USA, Department of Chemistry

Publication Date:: 2020-01-01

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1577873

Grant/Contract Number:: SC0019488; FG02-03ER15467

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Reaction Chemistry & Engineering

Additional Journal Information:: Journal Name: Reaction Chemistry & Engineering Journal Volume: 5 Journal Issue: 1; Journal ID: ISSN 2058-9883

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Vandervelden, Craig A., Khan, Salman A., Scott, Susannah L., and Peters, Baron. Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm.  United Kingdom: N. p., 2020. 
        Web.  doi:10.1039/C9RE00356H.

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                    Vandervelden, Craig A., Khan, Salman A., Scott, Susannah L., & Peters, Baron. Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm.  United Kingdom.  doi:10.1039/C9RE00356H.

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                    Vandervelden, Craig A., Khan, Salman A., Scott, Susannah L., and Peters, Baron. Wed .  
        "Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm".  United Kingdom.  doi:10.1039/C9RE00356H.

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@article{osti_1577873,

  title        = {Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm},

  author       = {Vandervelden, Craig A. and Khan, Salman A. and Scott, Susannah L. and Peters, Baron},

  abstractNote = {We combine importance sampling and kernel regression techniques to efficiently predict site-averaged kinetics for isolated catalyst sites on amorphous supports.},

  doi          = {10.1039/C9RE00356H},

  journal      = {Reaction Chemistry & Engineering},

  number       = 1,

  volume       = 5,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1039/C9RE00356H

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Title: Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm

Abstract

Citation Formats

The activation of the phillips polymerization catalyst I. Influence of the hydroxyl population journal, July 1983

Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates journal, July 2014

Ethylene polymerization with supported bis(triphenylsilyl) chromate catalysts journal, September 1972

Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst journal, August 2017

Catalysis by Gold: Isolated Surface Au3+ Ions are Active Sites for Selective Hydrogenation of 1,3-Butadiene over Au/ZrO2 Catalysts journal, November 2005

Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates journal, September 2017

Metallocene-derived, isolated MoVI active centres on mesoporous silica for the catalytic dehydrogenation of methanol journal, January 1998

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111) journal, February 2012

Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation journal, April 2014

In Situ Generation of Active Sites in Olefin Metathesis journal, July 2012

Single atom catalysts on amorphous supports: A quenched disorder perspective journal, March 2015

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids journal, October 2017

Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids journal, June 1971

Atomically Dispersed Supported Metal Catalysts journal, July 2012

Properties and metathesis activity of monomeric and dimeric Mo centres variously located on γ-alumina – A DFT study journal, May 2007

Computational Support for Phillips Catalyst Initiation via Cr–C Bond Homolysis in a Chromacyclopentane Site journal, January 2018

Kinetics and Mechanism of Olefin Epoxidation with Aqueous H 2 O 2 and a Highly Selective Surface-Modified TaSBA15 Heterogeneous Catalyst journal, August 2008

Unraveling the Mechanism of Polymerization with the Phillips Catalyst journal, November 2010

Heterogeneous single-atom catalysis journal, May 2018

Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model journal, December 2011

Single-Site Heterogeneous Catalysts journal, October 2005

Preparation of super-microporous WO3–SiO2 olefin metathesis catalysts by the aerosol-assisted sol–gel process journal, September 2015

Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site journal, October 2000

The Nonequilibrium Thermodynamics of Small Systems journal, July 2005

Organochromium(III) chemistry: a neglected oxidation state journal, August 1990

Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation journal, October 2016

Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States journal, March 2001

Kernel methods in machine learning journal, June 2008

Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression journal, January 2020

Investigation of the structure and activity of VOx/ZrO2/SiO2 catalysts for methanol oxidation to formaldehyde journal, July 2011

FeOx-supported platinum single-atom and pseudo-single-atom catalysts for chemoselective hydrogenation of functionalized nitroarenes journal, December 2014

Poisoning studies on chromium/silica. 2. Carbon monoxide journal, April 1991

Tuning acid–base cooperativity to create next generation silica-supported organocatalysts journal, December 2013

Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO 2 ) Catalyst journal, May 2015

High-Activity, Single-Site Mesoporous Pd/Al 2 O 3 Catalysts for Selective Aerobic Oxidation of Allylic Alcohols journal, October 2007

Chemical counting and characterization of the active sites in the rhenium oxide/alumina metathesis catalyst journal, January 1992

Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models journal, February 2017

Application of Jarzynski’s equality in simple versus complex systems journal, March 2007

The activation of the phillips polymerization catalyst I. Influence of the hydroxyl population
journal, July 1983

Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates
journal, July 2014

Ethylene polymerization with supported bis(triphenylsilyl) chromate catalysts
journal, September 1972

Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst
journal, August 2017

Catalysis by Gold: Isolated Surface Au3+ Ions are Active Sites for Selective Hydrogenation of 1,3-Butadiene over Au/ZrO2 Catalysts
journal, November 2005

Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates
journal, September 2017

Metallocene-derived, isolated MoVI active centres on mesoporous silica for the catalytic dehydrogenation of methanol
journal, January 1998

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)
journal, February 2012

Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation
journal, April 2014

In Situ Generation of Active Sites in Olefin Metathesis
journal, July 2012

Single atom catalysts on amorphous supports: A quenched disorder perspective
journal, March 2015

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids
journal, October 2017

Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
journal, June 1971

Atomically Dispersed Supported Metal Catalysts
journal, July 2012

Properties and metathesis activity of monomeric and dimeric Mo centres variously located on γ-alumina – A DFT study
journal, May 2007

Computational Support for Phillips Catalyst Initiation via Cr–C Bond Homolysis in a Chromacyclopentane Site
journal, January 2018

Kinetics and Mechanism of Olefin Epoxidation with Aqueous H ₂ O ₂ and a Highly Selective Surface-Modified TaSBA15 Heterogeneous Catalyst
journal, August 2008

Unraveling the Mechanism of Polymerization with the Phillips Catalyst
journal, November 2010

Heterogeneous single-atom catalysis
journal, May 2018

Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model
journal, December 2011

Single-Site Heterogeneous Catalysts
journal, October 2005

Preparation of super-microporous WO3–SiO2 olefin metathesis catalysts by the aerosol-assisted sol–gel process
journal, September 2015

Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site
journal, October 2000

The Nonequilibrium Thermodynamics of Small Systems
journal, July 2005

Organochromium(III) chemistry: a neglected oxidation state
journal, August 1990

Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation
journal, October 2016

Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
journal, March 2001

Kernel methods in machine learning
journal, June 2008

Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression
journal, January 2020

Investigation of the structure and activity of VOx/ZrO2/SiO2 catalysts for methanol oxidation to formaldehyde
journal, July 2011

FeOx-supported platinum single-atom and pseudo-single-atom catalysts for chemoselective hydrogenation of functionalized nitroarenes
journal, December 2014

Poisoning studies on chromium/silica. 2. Carbon monoxide
journal, April 1991

Tuning acid–base cooperativity to create next generation silica-supported organocatalysts
journal, December 2013

Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO ₂ ) Catalyst
journal, May 2015

High-Activity, Single-Site Mesoporous Pd/Al ₂ O ₃ Catalysts for Selective Aerobic Oxidation of Allylic Alcohols
journal, October 2007

Chemical counting and characterization of the active sites in the rhenium oxide/alumina metathesis catalyst
journal, January 1992

Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models
journal, February 2017

Application of Jarzynski’s equality in simple versus complex systems
journal, March 2007