Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study

doi:10.1002/cctc.201600144

Title: Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study

Abstract

Hydrodechlorination is a promising method for treating toxic chlorocarbon compounds. Pd is among the most effective catalysts for chloroform hydrodechlorination, and experiments have shown that the Pd–Au alloy catalyst yields superior catalytic performance over pure Pd. In this paper, we examine the chloroform hydrodechlorination mechanism over Pd(1 1 1) and Pd_ML/Au(1 1 1) surfaces using periodic, self-consistent density functional theory calculations (DFT, GGA–PW91) and maximum rate analysis. We suggest that the reaction occurs on both surfaces through complete dechlorination of chloroform followed by hydrogenation of CH* to methane, and that the initial dechlorination step is likely the rate-limiting step. Finally, on Pd(1 1 1), the chloroform dechlorination barrier is 0.24 eV higher than the desorption barrier, whereas on Pd_ML/Au(1 1 1), the chloroform dechlorination barrier is 0.07 eV lower than the desorption barrier, which can explain the higher hydrodechlorination activity of the Pd–Au alloy catalyst.

Authors:

Xu, Lang ^[1]; Yao, Xiaoqian ^[2]; Khan, Ahmad ^[1]; Mavrikakis, Manos ^[1]

Univ. of Wisconsin, Madison, WI (United States)
Chinese Academy of Sciences (CAS), Beijing (China)

Publication Date:: 2016-04-20

Research Org.:: Univ. of Wisconsin, Madison, WI (United States); Chinese Academy of Sciences (CAS), Beijing (China)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER); National Natural Science Foundation of China (NNSFC)

OSTI Identifier:: 1395857

Alternate Identifier(s):: OSTI ID: 1401431

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231; 21276255

Resource Type:: Accepted Manuscript

Journal Name:: ChemCatChem

Additional Journal Information:: Journal Volume: 8; Journal Issue: 9; Journal ID: ISSN 1867-3880

Publisher:: ChemPubSoc Europe

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; alloys; carbon; chlorine; density functional calculations; hydrogenation

Citation Formats


                    Xu, Lang, Yao, Xiaoqian, Khan, Ahmad, and Mavrikakis, Manos. Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study.  United States: N. p., 2016. 
        Web.  doi:10.1002/cctc.201600144.

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                    Xu, Lang, Yao, Xiaoqian, Khan, Ahmad, & Mavrikakis, Manos. Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study.  United States.  doi:10.1002/cctc.201600144.

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                    Xu, Lang, Yao, Xiaoqian, Khan, Ahmad, and Mavrikakis, Manos. Wed .  
        "Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study".  United States.  doi:10.1002/cctc.201600144.  https://www.osti.gov/servlets/purl/1395857.

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@article{osti_1395857,

  title        = {Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study},

  author       = {Xu, Lang and Yao, Xiaoqian and Khan, Ahmad and Mavrikakis, Manos},

  abstractNote = {Hydrodechlorination is a promising method for treating toxic chlorocarbon compounds. Pd is among the most effective catalysts for chloroform hydrodechlorination, and experiments have shown that the Pd–Au alloy catalyst yields superior catalytic performance over pure Pd. In this paper, we examine the chloroform hydrodechlorination mechanism over Pd(1 1 1) and PdML/Au(1 1 1) surfaces using periodic, self-consistent density functional theory calculations (DFT, GGA–PW91) and maximum rate analysis. We suggest that the reaction occurs on both surfaces through complete dechlorination of chloroform followed by hydrogenation of CH* to methane, and that the initial dechlorination step is likely the rate-limiting step. Finally, on Pd(1 1 1), the chloroform dechlorination barrier is 0.24 eV higher than the desorption barrier, whereas on PdML/Au(1 1 1), the chloroform dechlorination barrier is 0.07 eV lower than the desorption barrier, which can explain the higher hydrodechlorination activity of the Pd–Au alloy catalyst.},

  doi          = {10.1002/cctc.201600144},

  journal      = {ChemCatChem},

  number       = 9,

  volume       = 8,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: 10.1002/cctc.201600144

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Works referencing / citing this record:

Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)
journal, January 2020

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Topics in Catalysis, Vol. 63, Issue 7-8
DOI: 10.1007/s11244-019-01218-6

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Title: Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study

Abstract

Citation Formats

Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111) journal, September 2014

Projector augmented-wave method journal, December 1994

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

Catalytic chemistry of chloro- and chlorofluorocarbon dehalogenation: from macroscopic observations to molecular level understanding journal, September 2004

Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study journal, August 2014

Effect of Particle Size on Monometallic and Bimetallic (Au,Pd)/C on the Liquid Phase Oxidation of Glycerol journal, May 2006

Special points for Brillouin-zone integrations journal, June 1976

First principles investigations of Pd-on-Au nanostructures for trichloroethene catalytic removal from groundwater journal, January 2011

Chloroform hydrodechlorination behavior of alumina-supported Pd and PdAu catalysts journal, October 2013

Segregation at the surface of an Au/Pd alloy exposed to CO journal, December 2007

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

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

Catalytic steam reforming of chlorocarbons: trichloroethane, trichloroethylene and perchloroethylene journal, December 1998

Hydrodechlorination of chloromethanes with a highly stable Pt on activated carbon catalyst journal, April 2011

Direct synthesis of hydrogen peroxide from H2 and O2 using TiO2-supported Au–Pd catalysts journal, November 2005

Reductive catalytic dehalogenation of light chlorocarbons journal, November 1999

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

Destruction of volatile organic compounds via catalytic incineration journal, August 1987

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism journal, June 2012

Assessment of the Intrinsic Bioremediation Capacity of an Eutrophic River Sediment Polluted by Discharging Chlorinated Aliphatic Hydrocarbons: A Compound-Specific Isotope Approach journal, July 2009

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Halogenated hydrocarbons: Past, present and near-future problems journal, March 1991

Catalytic oxidation of chlorobenzene on supported manganese oxide catalysts journal, January 2001

Chlorinated Solvents in Groundwater of the United States journal, January 2007

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

Liquid-Phase Hydrodechlorination of CCl4 to CHCl3 on Pd/Carbon Catalysts: Nature and Role of Pd Active Species journal, July 2002

Solvent-Free Oxidation of Primary Alcohols to Aldehydes Using Au-Pd/TiO 2 Catalysts journal, January 2006

Dipole correction for surface supercell calculations journal, May 1999

Gas phase catalytic hydrodechlorination of chlorophenols using a supported nickel catalyst journal, October 1998

Chlorinated Volatile Organic Compounds—Old, However, Actual Analytical and Toxicological Problem journal, January 2010

Formation of Higher Hydrocarbons from Chloromethanes via Hydrodechlorination over Pd/SiO2 Catalyst. journal, January 2002

Deposition of Fe–Ni nanoparticles on Al2O3 for dechlorination of chloroform and trichloroethylene journal, November 2006

Kinetic and Theoretical Study of the Hydrodechlorination of CH 4− x Cl x ( x = 1−4) Compounds on Palladium † journal, November 2010

Volcano-like Behavior of Au-Pd Core-shell Nanoparticles in the Selective Oxidation of Alcohols journal, July 2014

The carcinogenic risk of some organic vapors indoors: A theoretical survey journal, January 1987

Catalytic oxidation of groundwater stripping emissions journal, May 1988

Hydrogenation and recycle of organic waste streams journal, August 1988

Hydrodechlorination of aliphatic organochlorinated compounds over commercial hydrogenation catalysts journal, February 2000

Effect of Strain on the Reactivity of Metal Surfaces journal, September 1998

Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation journal, February 2011

Dechlorination of chlorinated methanes by Pd/Fe bimetallic nanoparticles journal, January 2009

Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211) journal, January 2020

Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)
journal, September 2014

Projector augmented-wave method
journal, December 1994

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

Catalytic chemistry of chloro- and chlorofluorocarbon dehalogenation: from macroscopic observations to molecular level understanding
journal, September 2004

Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study
journal, August 2014

Effect of Particle Size on Monometallic and Bimetallic (Au,Pd)/C on the Liquid Phase Oxidation of Glycerol
journal, May 2006

Special points for Brillouin-zone integrations
journal, June 1976

First principles investigations of Pd-on-Au nanostructures for trichloroethene catalytic removal from groundwater
journal, January 2011

Chloroform hydrodechlorination behavior of alumina-supported Pd and PdAu catalysts
journal, October 2013

Segregation at the surface of an Au/Pd alloy exposed to CO
journal, December 2007

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

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

Catalytic steam reforming of chlorocarbons: trichloroethane, trichloroethylene and perchloroethylene
journal, December 1998

Hydrodechlorination of chloromethanes with a highly stable Pt on activated carbon catalyst
journal, April 2011

Direct synthesis of hydrogen peroxide from H2 and O2 using TiO2-supported Au–Pd catalysts
journal, November 2005

Reductive catalytic dehalogenation of light chlorocarbons
journal, November 1999

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

Destruction of volatile organic compounds via catalytic incineration
journal, August 1987

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism
journal, June 2012

Assessment of the Intrinsic Bioremediation Capacity of an Eutrophic River Sediment Polluted by Discharging Chlorinated Aliphatic Hydrocarbons: A Compound-Specific Isotope Approach
journal, July 2009

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Halogenated hydrocarbons: Past, present and near-future problems
journal, March 1991

Catalytic oxidation of chlorobenzene on supported manganese oxide catalysts
journal, January 2001

Chlorinated Solvents in Groundwater of the United States
journal, January 2007

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

Liquid-Phase Hydrodechlorination of CCl4 to CHCl3 on Pd/Carbon Catalysts: Nature and Role of Pd Active Species
journal, July 2002

Solvent-Free Oxidation of Primary Alcohols to Aldehydes Using Au-Pd/TiO ₂ Catalysts
journal, January 2006

Dipole correction for surface supercell calculations
journal, May 1999

Gas phase catalytic hydrodechlorination of chlorophenols using a supported nickel catalyst
journal, October 1998

Chlorinated Volatile Organic Compounds—Old, However, Actual Analytical and Toxicological Problem
journal, January 2010

Formation of Higher Hydrocarbons from Chloromethanes via Hydrodechlorination over Pd/SiO2 Catalyst.
journal, January 2002

Deposition of Fe–Ni nanoparticles on Al2O3 for dechlorination of chloroform and trichloroethylene
journal, November 2006

Kinetic and Theoretical Study of the Hydrodechlorination of CH _{4− x} Cl _x ( x = 1−4) Compounds on Palladium ^†
journal, November 2010

Volcano-like Behavior of Au-Pd Core-shell Nanoparticles in the Selective Oxidation of Alcohols
journal, July 2014

The carcinogenic risk of some organic vapors indoors: A theoretical survey
journal, January 1987

Catalytic oxidation of groundwater stripping emissions
journal, May 1988

Hydrogenation and recycle of organic waste streams
journal, August 1988

Hydrodechlorination of aliphatic organochlorinated compounds over commercial hydrogenation catalysts
journal, February 2000

Effect of Strain on the Reactivity of Metal Surfaces
journal, September 1998

Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation
journal, February 2011

Dechlorination of chlorinated methanes by Pd/Fe bimetallic nanoparticles
journal, January 2009

Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)
journal, January 2020