Chemische Katalyse

Publications by topic

CO oxidation

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

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

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

“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

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

CeO2

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

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

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

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

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

Deacon Process

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

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

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

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

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

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

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

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

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

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

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

HCl oxidation

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

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

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

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

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

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

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

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

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

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

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

KMC

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

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

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

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

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

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

“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

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

LEED

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

LEED-IV

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

RAIRS

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

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

Ru(0001)

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

RuO2

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

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

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

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

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

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

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

“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

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

SOFC

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

TPD

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

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

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

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

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

algorithms

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

catalysis

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

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

catalyst degradation

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

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

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

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

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

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

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

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

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

cluster expansion

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

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

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

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

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

configurational control

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

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

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

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

corrosion

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

defect chemistry

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

degree of rate control

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

lateral interactions

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

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

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

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

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

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

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

near-surface defects

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

perovskite oxides

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

screening

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

shaped nanoparticles

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

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

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

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

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

superstructures

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

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

surface defects

Precipitation of dopants on acceptor-doped LaMnO3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

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

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

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

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

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

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

transient experiments

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

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