Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
Unified and transferable description of dynamics of H 2 dissociative adsorption on multiple copper surfaces via machine learning
Dynamics of gas-surface reactions is of fundamental importance to various interfacial
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …
Site-specific reactivity of molecules with surface defects—the case of H2 dissociation on Pt
R Van Lent, SV Auras, K Cao, AJ Walsh, MA Gleeson… - Science, 2019 - science.org
The classic system that describes weakly activated dissociation in heterogeneous catalysis
has been explained by two dynamical models that are fundamentally at odds. Whereas one …
has been explained by two dynamical models that are fundamentally at odds. Whereas one …
Towards bridging the structure gap in heterogeneous catalysis: the impact of defects in dissociative chemisorption of methane on Ir surfaces
A quantitative understanding of the role played by defect sites in heterogeneous catalysis is
of great importance in designing new and more effective catalysts. In this work, we report a …
of great importance in designing new and more effective catalysts. In this work, we report a …
On‐the‐fly Catalyst Modification: Strategy to Improve Catalytic Processes Selectivity and Understanding
Hydrogenation is a quintessential process to the chemical industry. It is heavily involved in
organic synthesis and fuel production, among other processes. Preferentially the reactions …
organic synthesis and fuel production, among other processes. Preferentially the reactions …
Theoretical understanding of water adsorption on stepped iron surfaces
Nanoscale zero-valent iron (nZVI) has attracted significant interest due to its high capability
in groundwater remediation. Understanding the interaction between water and nZVI is …
in groundwater remediation. Understanding the interaction between water and nZVI is …
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)
Specific reaction parameter density functionals (SRP-DFs), which can describe dissociative
chemisorption reactions on metals to within chemical accuracy, have so far been based on …
chemisorption reactions on metals to within chemical accuracy, have so far been based on …
Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities
WG Stark, J Westermayr… - The Journal of …, 2023 - ACS Publications
The reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and
hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies …
hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies …
On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu (111) at 925 K
We construct the effective Hartree potential for H 2 on Cu (111) as introduced in our earlier
work [Dutta et al., J. Chem. Phys. 154, 104103 (2021), and Dutta et al., J. Chem. Phys. 157 …
work [Dutta et al., J. Chem. Phys. 154, 104103 (2021), and Dutta et al., J. Chem. Phys. 157 …
Hydrogen adsorption and desorption from Cu (111) and Cu (211)
K Cao, G Füchsel, AW Kleyn… - Physical Chemistry …, 2018 - pubs.rsc.org
We present a combined experimental–theoretical study on structural and coverage
dependences of the adsorption and desorption of molecular hydrogen on atomically flat Cu …
dependences of the adsorption and desorption of molecular hydrogen on atomically flat Cu …