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Critical Step in th...
Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO2-x(111) : Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine
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- Koller, Volkmar (författare)
- Justus Liebig University Giessen
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- Lustemberg, Pablo G. (författare)
- CSIC Instituto de Catálisis y Petroleoquímica (ICP),Justus Liebig University Giessen
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- Spriewald-Luciano, Alexander (författare)
- Justus Liebig University Giessen
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- Gericke, Sabrina M. (författare)
- Lund University,Lunds universitet,Förbränningsfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Combustion Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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- Larsson, Alfred (författare)
- Lund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,LTH profilområde: Nanovetenskap och halvledarteknologi,LTH profilområden,LU profilområde: Ljus och material,Lunds universitets profilområden,Other operations, LTH,Faculty of Engineering, LTH,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,LTH Profile Area: Nanoscience and Semiconductor Technology,LTH Profile areas,Faculty of Engineering, LTH,LU Profile Area: Light and Materials,Lund University Profile areas
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- Sack, Christian (författare)
- Justus Liebig University Giessen
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- Preobrajenski, Alexei (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Lundgren, Edvin (författare)
- Lund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,LTH profilområde: Nanovetenskap och halvledarteknologi,LTH profilområden,LTH profilområde: Avancerade ljuskällor,LU profilområde: Ljus och material,Lunds universitets profilområden,Other operations, LTH,Faculty of Engineering, LTH,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,LTH Profile Area: Nanoscience and Semiconductor Technology,LTH Profile areas,Faculty of Engineering, LTH,LTH Profile Area: Photon Science and Technology,Faculty of Engineering, LTH,LU Profile Area: Light and Materials,Lund University Profile areas
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- Ganduglia-Pirovano, M. Veronica (författare)
- CSIC Instituto de Catálisis y Petroleoquímica (ICP)
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- Over, Herbert (författare)
- Justus Liebig University Giessen
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(creator_code:org_t)
- 2023
- 2023
- Engelska 14 s.
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Ingår i: ACS Catalysis. - 2155-5435. ; 13:19, s. 12994-13007
- Relaterad länk:
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http://dx.doi.org/10... (free)
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from the omnipresent HCl waste produced in various industrial processes. In previous density functional theory (DFT) model-calculations by Amrute et al. [ J. Catal. 2012, 286, 287−297.], it was proposed that the most critical reaction step in this process is the displacement of tightly bound chlorine at a vacant oxygen position on the CeO2(111) surface (Clvac) toward a less strongly bound cerium on-top (Cltop) position. This step is highly endothermic by more than 2 eV. On the basis of a dedicated model study, namely the reoxidation of a chlorinated single-crystalline Clvac-CeO2-x(111)-(Formula Presented × Formula Presented)R30° surface structure, we provide in situ synchrotron-based spectroscopic data (high resolution core level spectroscopy (HRCLS) and X-ray adsorption near edge structure (XANES)) for this oxygen-induced dechlorination process. Combined with theoretical evidence from DFT calculations, the Clvac → Cltop displacement reaction is predicted to be induced by an adsorbed peroxo species (O22-), making the displacement step concerted and exothermic by 0.6 eV with an activation barrier of only 1.04 eV. The peroxo species is shown to be important for the reoxidation of Clvac-CeO2-x(111) and is considered essential for understanding the function of ceria in oxidation catalysis.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- Deacon process
- displacement of strongly adsorbed chlorine
- oxygen-induced dechlorination process
- peroxo surface species
- reduced ceria
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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