News

1. • 2022-04-01

   • A warm welcome to our new team member, Alexander Kafka!

     PhD student
     Alexander works on modelling the formation of volatile PtO₂ from Pt alloy catalysts in oxidative catalysis, such as the Ostwald process, with the goal of enhancing long-term stability and reducing the loss of noble metal.

2. • 2022-01-05

   • The c(2x2) construction of the RuO2(100) surface may have finally been solved.

     F. Hess, S. Rohrlack, M. Knapp, and H. Over. J. Phys. Chem. C 126 (2022) 946-956. 10.1021/acs.jpcc.1c08787

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3. • 2022-01-01

   • Stability screening for binary oxides as catalysts in the Deacon reaction across the periodic table.

     F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

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4. • 2021-10-13

   • Scholarship program open for application Permalink

5. • 2021-06-25

   • Open PhD position

6. • 2021-05-04

   • IT systems at TU Berlin are down Permalink

7. • 2021-02-09

   • We studied the precipitation of dopants from (Ca, Sr, Ba) doped LaMnO₃ in the form of binary oxides and peroxides under SOFC conditions by a first-principles-based defect model.

     F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

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8. • 2020-08-16

   • Open PhD position for a project on modeling phase transitions in oxide catalysts Permalink

9. • 2020-07-10

   • We study the degradation of of two different ZrO₂-supported CeO₂ catalysts in the HCl oxidation and model the reoxidation kinetics using a JMAK model, as reported in ChemCatChem.

     Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

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10. • 2020-02-29

    • I accepted a junior assistant professor position at TU Berlin

11. • 2020-02-04

    • Editor's suggestion: DFT-based ab-initio thermodynamics identified a new unpolar termination with exceptional stability and possible implications on the O2 reduction reaction over LSM25.

      F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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12. • 2020-01-23

    • We report our approach of employing shaped nanoparticles for catalyst stability studies in combination with phenomenological and thermodynamic modeling in Accounts of Chemical Research.

      F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

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13. • 2020-01-21

    • New JACS paper demonstrates that dopants can precipitate from perovskite thin films under both oxidizing and reducing conditions in a combined experimental and computational study.

      D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

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14. • 2019-12-15

    • Frontiers research topic: Sustainable Hydrogen for Energy, Fuel and Commodity Applications Permalink

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15. • 2019-09-15

    • SSS-VSSM code available

16. • 2019-08-09

    • New J. Comp. Chem. paper on efficient implementation of CE models in KMC simulations

      F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676. 10.1002/jcc.26041

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