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
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 …