Chemical dynamics from the gas‐phase to surfaces
The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …
Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces
The dream of theoretical surface chemistry is to predict the outcome of reactions in order to
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
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 …
Electro-oxidation of methane on platinum under ambient conditions
MJ Boyd, AA Latimer, CF Dickens, AC Nielander… - ACS …, 2019 - ACS Publications
Herein, we investigate the electrochemical conversion of methane to CO2 on platinum
electrodes under ambient conditions. Through a combination of experimentation, density …
electrodes under ambient conditions. Through a combination of experimentation, density …
Dynamics in reactions on metal surfaces: A theoretical perspective
Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …
reviewed. It is shown that the widely available density functional theory of metals and their …
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 …
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 …
Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces
Molecular dynamics simulations are essential for a better understanding of dissociative
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
Role of chemical dynamics simulations in mass spectrometry studies of collision-induced dissociation and collisions of biological ions with organic surfaces
In this article, a perspective is given of chemical dynamics simulations of collisions of
biological ions with surfaces and of collision-induced dissociation (CID) of ions. The …
biological ions with surfaces and of collision-induced dissociation (CID) of ions. The …
Mode specificity of water dissociating on Ni (100): An approximate full-dimensional quantum dynamics study
T Liu, B Fu, DH Zhang - The Journal of Chemical Physics, 2023 - pubs.aip.org
The mode-specific dynamics for the dissociative chemisorption of H 2 O on rigid Ni (100) is
investigated by approximate nine-dimensional (9D) quantum dynamics calculations. The …
investigated by approximate nine-dimensional (9D) quantum dynamics calculations. The …