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Posts

Future Blog Post

less than 1 minute read

Published: January 01, 2199

Blog Post number 4

less than 1 minute read

Published: August 14, 2015

Blog Post number 3

less than 1 minute read

Published: August 14, 2014

Blog Post number 2

less than 1 minute read

Published: August 14, 2013

Blog Post number 1

less than 1 minute read

Published: August 14, 2012

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news

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

Published: December 15, 2019

I accepted a junior assistant professor position at TU Berlin

Published: February 29, 2020

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

Published: August 16, 2020

IT systems at TU Berlin down Permalink

Published: May 04, 2021

Open PhD position for a project on modeling degradation of heterogeneous catalysts

Published: June 25, 2021

BIG-NSE program for Oct 2022 open for application Permalink

Published: October 13, 2021

publications

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110)

A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

“First-Principles” Kinetic Monte Carlo simulations revisited: CO oxidation over RuO₂(110)

F. Hess, A. Farkas, A.P. Seitsonen, H. Over. J. Comp. Chem. 33 (2012) 757-766. 10.1002/jcc.22902

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study

J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts

F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions

C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions

F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

Combined experiment and theory approach in surface chemistry: Stairway to heaven?

K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations

F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations

F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction

C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods

C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

Solid Oxide Fuel Cell Materials and Interfaces

F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction

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

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃

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

Catalytic Stability Studies Employing Dedicated Model Catalysts

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

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface

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

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling

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

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles

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

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions

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

Evidence of a Tetrahedrally Coordinated RuO₄ Surface Complex on RuO₂(100): Density Functional Theory and Beyond

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

research

Overcoming the challenges of simulating surface reactions with complex interaction models

Published: April 09, 2019

Catalyst degradation

Published: April 09, 2019

resources

SSS-VSSM code for efficient Cluster Expansion in KMC simulations

Published: September 15, 2019

Internal group repository

Published: November 03, 2021

talks

Talk 1 on Relevant Topic in Your Field

Published: March 01, 2012

Tutorial 1 on Relevant Topic in Your Field

Published: March 01, 2013

Talk 2 on Relevant Topic in Your Field

Published: February 01, 2014

Conference Proceeding talk 3 on Relevant Topic in Your Field

Published: March 01, 2014

team

Kathrin Berisha

Alexander Kafka

Published: April 01, 2022

Emmanuelle Hagopian

Thanika Schneider