Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions

Zhang, Renqin; Helling, Kathy; McEwen, Jean-Sabin

doi:10.1016/j.cattod.2016.01.025

Title: Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions

Abstract

Copper-exchanged SAPO-34 (Cu-SAPO-34) provides excellent catalytic activity and hydrothermal sta-bility in the selective catalytic reduction (SCR) of NOxby using NH3as a reductant. Here, we find that the6-membered ring (6MR) site is the most energetically favorable for a Cu+ion while the 8-memberedring (8MR) sites are less favorable by about 0.5 eV with respect to the 6MR site in Cu-SAPO-34. Uponadsorption of molecular species (H2O, O, OH, O2), the energy differences between Cu in the 8MR and 6MRsites decreases and almost disappears. Further, a thermodynamic phase diagram study shows that a Cu+ion bound to a single H2O molecule is the most stable species at low oxygen potential values while aCu2+ion bound to 2 OH species is more stable when the oxygen chemical potential is sufficiently high. Bycomparing Cu K-edge XANES between Cu-SSZ-13 and Cu-SAPO-34 with Cu in different oxidation states,we conclude that it is difficult to differentiate the simulated XANES of Cu in these structures at a givenoxidation state. By studying the Cu K-edge XANES of several favorable structures in Cu-SAPO-34 in thepresence of adspecies, the simulated XANES results capture the real trend of the edge shift with oxidationstate and gives new insights into the experimentally determined XANES of Cu-SAPO-34 obtained understandardmore » SCR conditions.« less

Authors:

Zhang, Renqin ^[1]; Helling, Kathy ^[1]; McEwen, Jean-Sabin ^[1]

Washington State Univ., Pullman, WA (United States)

Publication Date:: Tue Mar 29 00:00:00 EDT 2016

Research Org.:: Washington State Univ., Pullman, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

OSTI Identifier:: 1418528

Alternate Identifier(s):: OSTI ID: 1358897

Grant/Contract Number:: CBET-1258717

Resource Type:: Accepted Manuscript

Journal Name:: Catalysis Today

Additional Journal Information:: Journal Volume: 267; Journal Issue: C; Journal ID: ISSN 0920-5861

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Zhang, Renqin, Helling, Kathy, and McEwen, Jean-Sabin. Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions.  United States: N. p., 2016. 
Web.  doi:10.1016/j.cattod.2016.01.025.

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                    Zhang, Renqin, Helling, Kathy, & McEwen, Jean-Sabin. Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions.  United States.  https://doi.org/10.1016/j.cattod.2016.01.025

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                    Zhang, Renqin, Helling, Kathy, and McEwen, Jean-Sabin. Tue .  
"Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions".  United States.  https://doi.org/10.1016/j.cattod.2016.01.025.  https://www.osti.gov/servlets/purl/1418528.

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@article{osti_1418528,

  title        = {Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions},

  author       = {Zhang, Renqin and Helling, Kathy and McEwen, Jean-Sabin},

  abstractNote = {Copper-exchanged SAPO-34 (Cu-SAPO-34) provides excellent catalytic activity and hydrothermal sta-bility in the selective catalytic reduction (SCR) of NOxby using NH3as a reductant. Here, we find that the6-membered ring (6MR) site is the most energetically favorable for a Cu+ion while the 8-memberedring (8MR) sites are less favorable by about 0.5 eV with respect to the 6MR site in Cu-SAPO-34. Uponadsorption of molecular species (H2O, O, OH, O2), the energy differences between Cu in the 8MR and 6MRsites decreases and almost disappears. Further, a thermodynamic phase diagram study shows that a Cu+ion bound to a single H2O molecule is the most stable species at low oxygen potential values while aCu2+ion bound to 2 OH species is more stable when the oxygen chemical potential is sufficiently high. Bycomparing Cu K-edge XANES between Cu-SSZ-13 and Cu-SAPO-34 with Cu in different oxidation states,we conclude that it is difficult to differentiate the simulated XANES of Cu in these structures at a givenoxidation state. By studying the Cu K-edge XANES of several favorable structures in Cu-SAPO-34 in thepresence of adspecies, the simulated XANES results capture the real trend of the edge shift with oxidationstate and gives new insights into the experimentally determined XANES of Cu-SAPO-34 obtained understandard SCR conditions.},

  doi          = {10.1016/j.cattod.2016.01.025},

  journal      = {Catalysis Today},

  number       = C,

  volume       = 267,

  place        = {United States},

  year         = {Tue Mar 29 00:00:00 EDT 2016},

  month        = {Tue Mar 29 00:00:00 EDT 2016}

}

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Title: Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions

Abstract

Citation Formats

Thermal durability of Cu-CHA NH3-SCR catalysts for diesel NOx reduction journal, April 2012

The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites journal, February 2011

Characterization of copper species over Cu/SAPO-34 in selective catalytic reduction of NO x with ammonia: Relationships between active Cu sites and de-NO x performance at low temperature journal, January 2013

Synthesis and Evaluation of Cu-SAPO-34 Catalysts for Ammonia Selective Catalytic Reduction. 1. Aqueous Solution Ion Exchange journal, August 2013

The effect of various templates on the NH3-SCR activities over Cu/SAPO-34 catalysts journal, May 2014

Characterization of commercial Cu-SSZ-13 and Cu-SAPO-34 catalysts with hydrothermal treatment for NH3-SCR of NOx in diesel exhaust journal, June 2013

Migration of Cu Ions in SAPO-34 and Its Impact on Selective Catalytic Reduction of NO x with NH 3 journal, August 2013

A comparison of hydrothermal aging effects on NH3-SCR of NO over Cu-SSZ-13 and Cu-SAPO-34 catalysts journal, April 2015

NH3-SCR over Cu/SAPO-34 – Zeolite acidity and Cu structure changes as a function of Cu loading journal, August 2014

Recent NH 3 -SCR Mechanism Research over Cu/SAPO-34 Catalyst journal, March 2014

Location and nature of Cu species in Cu/SAPO-34 for selective catalytic reduction of NO with NH3 journal, May 2012

NO oxidation: A probe reaction on Cu-SSZ-13 journal, April 2014

The migration of Cu species over Cu–SAPO-34 and its effect on NH 3 oxidation at high temperature journal, January 2014

Current Understanding of Cu-Exchanged Chabazite Molecular Sieves for Use as Commercial Diesel Engine DeNOx Catalysts journal, August 2013

In Situ-DRIFTS Study of Selective Catalytic Reduction of NO x by NH 3 over Cu-Exchanged SAPO-34 journal, April 2013

In situ DRIFTS and temperature-programmed technology study on NH3-SCR of NO over Cu-SSZ-13 and Cu-SAPO-34 catalysts journal, September 2014

Combined experimental and kinetic modeling study of the bi-modal NO conversion profile on commercial Cu-SAPO-34 catalyst under standard SCR conditions journal, April 2015

Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study journal, February 2008

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study journal, March 2009

Theoretical study of transition metal cation exchanged zeolites: Interaction with NO journal, October 2009

Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls journal, March 2012

NO Chemisorption on Cu/SSZ-13: A Comparative Study from Infrared Spectroscopy and DFT Calculations journal, October 2014

Low absorption vitreous carbon reactors for operandoXAS: a case study on Cu/Zeolites for selective catalytic reduction of NO x by NH 3 journal, January 2012

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

Projector augmented-wave method journal, December 1994

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

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

Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study journal, July 1998

Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals journal, April 2014

Core-level spectroscopy calculation and the plane wave pseudopotential method journal, February 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Theory of core-hole effects in 1 s core-level spectroscopy of the first-row elements journal, March 2008

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation journal, August 2010

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34 journal, June 2013

Synthesis and evaluation of Cu/SAPO-34 catalysts for NH3-SCR 2: Solid-state ion exchange and one-pot synthesis journal, January 2015

Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3 journal, April 2012

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? journal, November 2008

Isolation of the Copper Redox Steps in the Standard Selective Catalytic Reduction on Cu-SSZ-13 journal, September 2014

Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9 journal, January 2018

Thermal durability of Cu-CHA NH3-SCR catalysts for diesel NOx reduction
journal, April 2012

The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites
journal, February 2011

Characterization of copper species over Cu/SAPO-34 in selective catalytic reduction of NO x with ammonia: Relationships between active Cu sites and de-NO x performance at low temperature
journal, January 2013

Synthesis and Evaluation of Cu-SAPO-34 Catalysts for Ammonia Selective Catalytic Reduction. 1. Aqueous Solution Ion Exchange
journal, August 2013

The effect of various templates on the NH3-SCR activities over Cu/SAPO-34 catalysts
journal, May 2014

Characterization of commercial Cu-SSZ-13 and Cu-SAPO-34 catalysts with hydrothermal treatment for NH3-SCR of NOx in diesel exhaust
journal, June 2013

Migration of Cu Ions in SAPO-34 and Its Impact on Selective Catalytic Reduction of NO _x with NH ₃
journal, August 2013

A comparison of hydrothermal aging effects on NH3-SCR of NO over Cu-SSZ-13 and Cu-SAPO-34 catalysts
journal, April 2015

NH3-SCR over Cu/SAPO-34 – Zeolite acidity and Cu structure changes as a function of Cu loading
journal, August 2014

Recent NH ₃ -SCR Mechanism Research over Cu/SAPO-34 Catalyst
journal, March 2014

Location and nature of Cu species in Cu/SAPO-34 for selective catalytic reduction of NO with NH3
journal, May 2012

NO oxidation: A probe reaction on Cu-SSZ-13
journal, April 2014

The migration of Cu species over Cu–SAPO-34 and its effect on NH ₃ oxidation at high temperature
journal, January 2014

Current Understanding of Cu-Exchanged Chabazite Molecular Sieves for Use as Commercial Diesel Engine DeNOx Catalysts
journal, August 2013

In Situ-DRIFTS Study of Selective Catalytic Reduction of NO _x by NH ₃ over Cu-Exchanged SAPO-34
journal, April 2013

In situ DRIFTS and temperature-programmed technology study on NH3-SCR of NO over Cu-SSZ-13 and Cu-SAPO-34 catalysts
journal, September 2014

Combined experimental and kinetic modeling study of the bi-modal NO conversion profile on commercial Cu-SAPO-34 catalyst under standard SCR conditions
journal, April 2015

Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study
journal, February 2008

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study
journal, March 2009

Theoretical study of transition metal cation exchanged zeolites: Interaction with NO
journal, October 2009

Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls
journal, March 2012

NO Chemisorption on Cu/SSZ-13: A Comparative Study from Infrared Spectroscopy and DFT Calculations
journal, October 2014

Low absorption vitreous carbon reactors for operandoXAS: a case study on Cu/Zeolites for selective catalytic reduction of NO _x by NH ₃
journal, January 2012

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Projector augmented-wave method
journal, December 1994

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

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

Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study
journal, July 1998

Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals
journal, April 2014

Core-level spectroscopy calculation and the plane wave pseudopotential method
journal, February 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Theory of core-hole effects in $1 s$ core-level spectroscopy of the first-row elements
journal, March 2008

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
journal, August 2010

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34
journal, June 2013

Synthesis and evaluation of Cu/SAPO-34 catalysts for NH3-SCR 2: Solid-state ion exchange and one-pot synthesis
journal, January 2015

Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3
journal, April 2012

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?
journal, November 2008

Isolation of the Copper Redox Steps in the Standard Selective Catalytic Reduction on Cu-SSZ-13
journal, September 2014

Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9
journal, January 2018