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

Xu, Lang; Bhandari, Saurabh; Chen, Jiming; Glasgow, Jonathan; Mavrikakis, Manos

doi:10.1007/s11244-019-01218-6

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

Abstract

Palladium has been shown to be an effective catalyst for chloroform hydrodechlorination, which serves as a promising treatment method for industrial chloroform waste. To investigate the structure sensitivity of this chemistry on Pd surfaces, we performed a density functional theory (DFT, GGA-PW91) study of the chloroform hydrodechlorination reaction on three distinct facets: Pd(111), Pd(100), and Pd(211). Based on the DFT results, the binding strengths of most surface intermediates generally increase in the following order: Pd(111) < Pd(100) < Pd(211). On all three Pd facets, methane is formed as the preferred reaction product through a pathway in which CHCl₃* is fully dechlorinated to CH* first, and then hydrogenated to CH₄. We constructed potential energy diagrams (PED) and compared the reaction energetics for chloroform hydrodechlorination on the three Pd facets. We propose that the competition between the desorption of chloroform and its initial dechlorination to form CHCl₂* likely determines the hydrodechlorination activity of the catalyst. On Pd(111), the desorption of chloroform is energetically favored over its dechlorination while the dechlorination barriers are lower than the desorption barriers on Pd(100) and Pd(211). On the other hand, Pd(100) and Pd(211) bind atomic chlorine stronger and also catalyze the formation of atomic carbon effectively; bothmore »« less

Authors:

Xu, Lang ^[1]; Bhandari, Saurabh ^[1]; Chen, Jiming ^[1]; Glasgow, Jonathan ^[1];

^[1]

Univ. of Wisconsin, Madison, WI (United States)

Publication Date:: Mon Jan 13 00:00:00 EST 2020

Research Org.:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Org.:: National Energy Research Scientific Computing Center (NERSC) and the Center for Nanoscale Materials (CNM) at Argonne National Laboratory (ANL)

OSTI Identifier:: 1616958

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

Resource Type:: Accepted Manuscript

Journal Name:: Topics in Catalysis

Additional Journal Information:: Journal Volume: 63; Journal ID: ISSN 1022-5528

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chloroform; Hydrodechlorination; Density functional theory; Palladium; Structure sensitivity

Citation Formats


                    Xu, Lang, Bhandari, Saurabh, Chen, Jiming, Glasgow, Jonathan, and Mavrikakis, Manos. Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211).  United States: N. p., 2020. 
Web.  doi:10.1007/s11244-019-01218-6.

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                    Xu, Lang, Bhandari, Saurabh, Chen, Jiming, Glasgow, Jonathan, & Mavrikakis, Manos. Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211).  United States.  https://doi.org/10.1007/s11244-019-01218-6

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                    Xu, Lang, Bhandari, Saurabh, Chen, Jiming, Glasgow, Jonathan, and Mavrikakis, Manos. Mon .  
"Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)".  United States.  https://doi.org/10.1007/s11244-019-01218-6.  https://www.osti.gov/servlets/purl/1616958.

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@article{osti_1616958,

  title        = {Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)},

  author       = {Xu, Lang and Bhandari, Saurabh and Chen, Jiming and Glasgow, Jonathan and Mavrikakis, Manos},

  abstractNote = {Palladium has been shown to be an effective catalyst for chloroform hydrodechlorination, which serves as a promising treatment method for industrial chloroform waste. To investigate the structure sensitivity of this chemistry on Pd surfaces, we performed a density functional theory (DFT, GGA-PW91) study of the chloroform hydrodechlorination reaction on three distinct facets: Pd(111), Pd(100), and Pd(211). Based on the DFT results, the binding strengths of most surface intermediates generally increase in the following order: Pd(111) < Pd(100) < Pd(211). On all three Pd facets, methane is formed as the preferred reaction product through a pathway in which CHCl3* is fully dechlorinated to CH* first, and then hydrogenated to CH4. We constructed potential energy diagrams (PED) and compared the reaction energetics for chloroform hydrodechlorination on the three Pd facets. We propose that the competition between the desorption of chloroform and its initial dechlorination to form CHCl2* likely determines the hydrodechlorination activity of the catalyst. On Pd(111), the desorption of chloroform is energetically favored over its dechlorination while the dechlorination barriers are lower than the desorption barriers on Pd(100) and Pd(211). On the other hand, Pd(100) and Pd(211) bind atomic chlorine stronger and also catalyze the formation of atomic carbon effectively; both are potential site-blocking species. Our results suggest that the more open facets and step edge sites of a Pd nanoparticle may carry higher intrinsic activity towards chloroform hydrodechlorination than the close-packed facets, yet these under-coordinated sites are more prone to catalyst poisoning.},

  doi          = {10.1007/s11244-019-01218-6},

  journal      = {Topics in Catalysis},

  number       = ,

  volume       = 63,

  place        = {United States},

  year         = {Mon Jan 13 00:00:00 EST 2020},

  month        = {Mon Jan 13 00:00:00 EST 2020}

}

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

Abstract

Citation Formats

CO activation pathways and the mechanism of Fischer–Tropsch synthesis journal, June 2010

Projector augmented-wave method journal, December 1994

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory journal, November 2004

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

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Special points for Brillouin-zone integrations journal, June 1976

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

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

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

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

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CO activation pathways and the mechanism of Fischer–Tropsch synthesis
journal, June 2010

Projector augmented-wave method
journal, December 1994

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
journal, November 2004

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

Palladium black as model catalyst in the hydrogenolysis of CCl2F2 (CFC-12) into CH2F2 (HFC-32)
journal, July 1997

Special points for Brillouin-zone integrations
journal, June 1976

Hydrodechlorination of CCl2F2 (CFC-12) over silica-supported palladium–gold catalysts
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Chloroform hydrodechlorination behavior of alumina-supported Pd and PdAu catalysts
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Effect of gold on catalytic behavior of palladium catalysts in hydrodechlorination of tetrachloromethane
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Hydrodechlorination of chloromethanes with a highly stable Pt on activated carbon catalyst
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Finite-Size Effects in O and CO Adsorption for the Late Transition Metals
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Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems
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Assessment of the Intrinsic Bioremediation Capacity of an Eutrophic River Sediment Polluted by Discharging Chlorinated Aliphatic Hydrocarbons: A Compound-Specific Isotope Approach
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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

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
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Dipole correction for surface supercell calculations
journal, May 1999

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

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
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Kinetic and Theoretical Study of the Hydrodechlorination of CH _{4− x} Cl _x ( x = 1−4) Compounds on Palladium ^†
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Hydrodechlorination of aliphatic organochlorinated compounds over commercial hydrogenation catalysts
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journal, January 2018

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