Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

• Comment on “Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface” [J. Chem. Phys. 160, 084702 (2024)]

  2025 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  2

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• Vibrationally excited molecule–metal surface reactions in heterogeneous and plasma catalysis: going beyond the Fridman–Macheret α model

  2025 EES Catalysis article Materials Science Catalytic Processes in Materials Science Open access

  7

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• Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces

  2024 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access

  15

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• How to simulate dissociative chemisorption of methane on metal surfaces

  2024 Frontiers in Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces

  2024 The Journal of Physical Chemistry Letters article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  12

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• Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles

  2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

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• Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics

  2023 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

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• SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces

  2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  39

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• Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

  2021 Chinese Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

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• Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

  2021 The Journal of Physical Chemistry Letters article Engineering Surface Chemistry and Catalysis Open access

  23

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• Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H 2 + Cu(111), D 2 + Ag(111), H 2 + Au(111), and D 2 + Pt(111)

  2021 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  23

  citations
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

  2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  96

  citations
• Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not

  2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

  86

  citations
• Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values

  2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  26

  citations
• Designing new SRP density functionals including non-local vdW-DF2 correlation for H 2 + Cu(111) and their transferability to H 2 + Ag(111), Au(111) and Pt(111)

  2020 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  18

  citations
• Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)

  2020 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

  39

  citations

16 results