Volcano Relation for the Deacon Process over Transition-Metal Oxides

Felix Studt, Frank Abild-Pedersen, Heine Anton Hansen, Isabela Costinela Man, Jan Rossmeisl, Thomas Bligaard

Research output: Contribution to journalJournal articleResearch

Abstract

We establish an activity relation for the heterogeneous catalytic oxidation of HCI (the Deacon Process) over rutile transition-metal oxide catalysts by combining density functional theory calculations (DFT) with microkinetic modeling. Linear energy relations for the elementary reaction steps are obtained from the OFT calculations and used to establish a one-dimensional descriptor for the catalytic activity. The descriptor employed here is the dissociative chemisorption energy of oxygen. It is found that the commonly employed RuO2 catalyst is close to optimal, but that there could still be room for improvements. The analysis suggests that oxide surfaces which offer slightly weaker bonding of oxygen should exhibit a superior activity to that of RuO2.
Original languageEnglish
JournalChemCatChem
Volume2
Issue number1
Pages (from-to)98-102
ISSN1867-3880
DOIs
Publication statusPublished - 2010

Keywords

  • heterogeneous catalysis
  • transition metals
  • oxidation
  • density functional calculations
  • oxides

Cite this

Studt, Felix ; Abild-Pedersen, Frank ; Hansen, Heine Anton ; Man, Isabela Costinela ; Rossmeisl, Jan ; Bligaard, Thomas. / Volcano Relation for the Deacon Process over Transition-Metal Oxides. In: ChemCatChem. 2010 ; Vol. 2, No. 1. pp. 98-102.
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abstract = "We establish an activity relation for the heterogeneous catalytic oxidation of HCI (the Deacon Process) over rutile transition-metal oxide catalysts by combining density functional theory calculations (DFT) with microkinetic modeling. Linear energy relations for the elementary reaction steps are obtained from the OFT calculations and used to establish a one-dimensional descriptor for the catalytic activity. The descriptor employed here is the dissociative chemisorption energy of oxygen. It is found that the commonly employed RuO2 catalyst is close to optimal, but that there could still be room for improvements. The analysis suggests that oxide surfaces which offer slightly weaker bonding of oxygen should exhibit a superior activity to that of RuO2.",
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author = "Felix Studt and Frank Abild-Pedersen and Hansen, {Heine Anton} and Man, {Isabela Costinela} and Jan Rossmeisl and Thomas Bligaard",
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Volcano Relation for the Deacon Process over Transition-Metal Oxides. / Studt, Felix; Abild-Pedersen, Frank; Hansen, Heine Anton; Man, Isabela Costinela; Rossmeisl, Jan; Bligaard, Thomas.

In: ChemCatChem, Vol. 2, No. 1, 2010, p. 98-102.

Research output: Contribution to journalJournal articleResearch

TY - JOUR

T1 - Volcano Relation for the Deacon Process over Transition-Metal Oxides

AU - Studt, Felix

AU - Abild-Pedersen, Frank

AU - Hansen, Heine Anton

AU - Man, Isabela Costinela

AU - Rossmeisl, Jan

AU - Bligaard, Thomas

PY - 2010

Y1 - 2010

N2 - We establish an activity relation for the heterogeneous catalytic oxidation of HCI (the Deacon Process) over rutile transition-metal oxide catalysts by combining density functional theory calculations (DFT) with microkinetic modeling. Linear energy relations for the elementary reaction steps are obtained from the OFT calculations and used to establish a one-dimensional descriptor for the catalytic activity. The descriptor employed here is the dissociative chemisorption energy of oxygen. It is found that the commonly employed RuO2 catalyst is close to optimal, but that there could still be room for improvements. The analysis suggests that oxide surfaces which offer slightly weaker bonding of oxygen should exhibit a superior activity to that of RuO2.

AB - We establish an activity relation for the heterogeneous catalytic oxidation of HCI (the Deacon Process) over rutile transition-metal oxide catalysts by combining density functional theory calculations (DFT) with microkinetic modeling. Linear energy relations for the elementary reaction steps are obtained from the OFT calculations and used to establish a one-dimensional descriptor for the catalytic activity. The descriptor employed here is the dissociative chemisorption energy of oxygen. It is found that the commonly employed RuO2 catalyst is close to optimal, but that there could still be room for improvements. The analysis suggests that oxide surfaces which offer slightly weaker bonding of oxygen should exhibit a superior activity to that of RuO2.

KW - heterogeneous catalysis

KW - transition metals

KW - oxidation

KW - density functional calculations

KW - oxides

U2 - 10.1002/cctc.200900194

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