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