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PreprintCC BYChemRxiv

Surface hydroxyls act as key intermediates in the selective oxidative dehydrogenation of 2-propanol on Co3O4

  • Pierfrancesco Ticali
  • Stephane Kenmoe1
  • Hamidreza Hajiyani2
  • Amir Omranpour3,4,5,6
  • Nicolas Cosanne2
  • Hauke Scheele2
  • Saskia Arnold2
  • Martin Muhler7
  • Malte Behrens2,8
  • Sharif Najafishirtari2,8
8 affiliations
  1. 1Department of Theoretical Chemistry, University of Duisburg-Essen, Universitätsstr. 2, Essen, Germany, 45141
  2. 2Institute of Inorganic Chemistry, Kiel University, Max-Eyth-Str. 2, Kiel, Germany, 24118
  3. 3Lehrstuhl für Theoretische Chemie II
  4. 4Ruhr-Universität Bochum
  5. 5Research Center Chemical Sciences and Sustainability
  6. 6Research Alliance Ruhr
  7. 7Laboratory of Industrial Chemistry, Ruhr University Bochum, Universitätsstraße 150, Bochum, Germany, 44801
  8. 8Surface and Interface Science KiNSIS, Kiel University, Christian-Albrechts-Platz, 4, Kiel, Germany, 24118
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Abstract

Transition-metal oxides typically catalyze aerobic oxidation reactions with high activity even at low temperatures, but rarely with high selectivity. Owing to the complexity of competing surface processes on such catalysts, the rational design of selective low-temperature catalysts still requires a deeper mechanistic understanding of the active surface and reaction intermediates. In this work, we combine operando modulation-excitation infrared spectroscopy with density functional theory and molecular dynamics to mechanistically investigate 2-propanol oxidation over Co3O4 with a focus on surface hydroxyls, acting as hydrogen acceptors during alcohol adsorption. We identify two chemically distinct hydroxyl populations: linear hydroxyls, which actively participate in acetone formation and can be considered part of the active surface ensemble, and bridged hydroxyls, which behave largely as spectators. Together, these results provide a molecular-level mechanistic picture of alcohol oxidation on Co3O4 and establish the dynamic role of surface hydroxyl species as active players in heterogeneous oxidation catalysis.

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Cite

BibTeXRIS
BibTeX
@misc{ticali2026surface,
  title = {{Surface hydroxyls act as key intermediates in the selective oxidative dehydrogenation of 2-propanol on Co3O4}},
  author = {Pierfrancesco Ticali and Stephane Kenmoe and Hamidreza Hajiyani and Amir Omranpour and Nicolas Cosanne and Hauke Scheele and Saskia Arnold and Martin Muhler and Malte Behrens and Sharif Najafishirtari},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15009864/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009864/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Surface hydroxyls act as key intermediates in the selective oxidative dehydrogenation of 2-propanol on Co3O4
AU  - Pierfrancesco Ticali
AU  - Stephane Kenmoe
AU  - Hamidreza Hajiyani
AU  - Amir Omranpour
AU  - Nicolas Cosanne
AU  - Hauke Scheele
AU  - Saskia Arnold
AU  - Martin Muhler
AU  - Malte Behrens
AU  - Sharif Najafishirtari
PY  - 2026
DA  - 2026/10/05
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009864/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009864/v1
AB  - Transition-metal oxides typically catalyze aerobic oxidation reactions with high activity even at low temperatures, but rarely with high selectivity. Owing to the complexity of competing surface processes on such catalysts, the rational design of selective low-temperature catalysts still requires a deeper mechanistic understanding of the active surface and reaction intermediates. In this work, we combine operando modulation-excitation infrared spectroscopy with density functional theory and molecular dynamics to mechanistically investigate 2-propanol oxidation over Co3O4 with a focus on surface hydroxyls, acting as hydrogen acceptors during alcohol adsorption. We identify two chemically distinct hydroxyl populations: linear hydroxyls, which actively participate in acetone formation and can be considered part of the active surface ensemble, and bridged hydroxyls, which behave largely as spectators. Together, these results provide a molecular-level mechanistic picture of alcohol oxidation on Co3O4 and establish the dynamic role of surface hydroxyl species as active players in heterogeneous oxidation catalysis.
ER  -