Quantum state–resolved studies of chemisorption reactions
Chemical reactions at the gas–surface interface are ubiquitous in the chemical industry as
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …
Atomic and molecular data for spacecraft re-entry plasmas
R Celiberto, I Armenise, M Cacciatore… - Plasma Sources …, 2016 - iopscience.iop.org
The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions
in planetary exploration missions, requires a large set of scattering data for all those …
in planetary exploration missions, requires a large set of scattering data for all those …
Intake design for an atmosphere-breathing electric propulsion system (ABEP)
Challenging space missions include those at very low altitudes, where the atmosphere is
source of aerodynamic drag on the spacecraft. To extend the lifetime of such missions, an …
source of aerodynamic drag on the spacecraft. To extend the lifetime of such missions, an …
First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O2 Adsorption at the Electrified Metal/Water Interface
Local field effects at the electrical double layer change the energies of reaction
intermediates in heterogeneous electrocatalysis. The resulting dependence on (absolute) …
intermediates in heterogeneous electrocatalysis. The resulting dependence on (absolute) …
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 …
Methane dissociation on Ni (111): A fifteen-dimensional potential energy surface using neural network method
In the present work, we develop a highly accurate, fifteen-dimensional potential energy
surface (PES) of CH 4 interacting on a rigid flat Ni (111) surface with the methodology of …
surface (PES) of CH 4 interacting on a rigid flat Ni (111) surface with the methodology of …
Efficient Water–Gas Shift Catalysts for H2O and CO Dissociation Using Cu–Ni Step Alloy Surfaces
H2O dissociation is the rate-limiting step for the water–gas shift (WGS) reaction. Density
functional theory (DFT) was used to study H2O and CO dissociation on a series of step (211) …
functional theory (DFT) was used to study H2O and CO dissociation on a series of step (211) …
Nonthermalized precursor-mediated dissociative chemisorption at high catalysis temperatures
Quasiclassical trajectory calculations and vibrational-state-selected beam-surface
measurements of CH4 chemisorption on Ir (111) reveal a nonthermal, hot-molecule …
measurements of CH4 chemisorption on Ir (111) reveal a nonthermal, hot-molecule …
Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments
Catalytic properties of alloys are largely determined by the specific chemical composition at
the surface. Differences in composition between surface and bulk regions depend intricately …
the surface. Differences in composition between surface and bulk regions depend intricately …
Improved Theoretical Description of the H2 Chemisorption Dynamics on the W(100) Surface
LT Viaud, C Ibarguen Becerra, C Crespos… - The Journal of …, 2024 - ACS Publications
The dynamics of H2 chemisorption on W (100) is investigated by means of molecular
dynamics simulations performed on a new potential energy surface (PES) that includes …
dynamics simulations performed on a new potential energy surface (PES) that includes …