Vibration-driven reaction of CO2 on Cu surfaces via Eley–Rideal-type mechanism
Understanding gas–surface reaction dynamics, such as the rupture and formation of bonds
in vibrationally and translationally excited ('hot') molecules, is important to provide …
in vibrationally and translationally excited ('hot') molecules, is important to provide …
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 …
Highly Efficient CO2 to CO Transformation over Cu‐Based Catalyst Derived from a CuMgAl‐Layered Double Hydroxide (LDH)
Y Chen, H Hong, J Cai, Z Li - ChemCatChem, 2021 - Wiley Online Library
Supported Cu‐based catalysts are promising catalysts for RWGS reactions. Herein, CuMgAl‐
LDHs (LDHs: Layered double hydroxides) were used as the precursors to obtain supported …
LDHs (LDHs: Layered double hydroxides) were used as the precursors to obtain supported …
Hydrogenation of formate species using atomic hydrogen on a Cu (111) model catalyst
K Takeyasu, Y Sawaki, T Imabayashi… - Journal of the …, 2022 - ACS Publications
The reaction mechanism of the CH3OH synthesis by the hydrogenation of CO2 on Cu
catalysts is unclear because of the challenge in experimentally detecting reaction …
catalysts is unclear because of the challenge in experimentally detecting reaction …
Dry reforming of methane on cobalt catalysts: DFT-based insights into carbon deposition versus removal
Identifying the origin of carbon deposition in reactions, such as dry reforming of methane
(DRM) over cobalt (Co) nanocatalysts, is an important yet challenging issue in …
(DRM) over cobalt (Co) nanocatalysts, is an important yet challenging issue in …
CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies
We investigated the adsorption of CO 2 on the flat, stepped, and kinked copper surfaces
from density functional theory calculations as well as the temperature programmed …
from density functional theory calculations as well as the temperature programmed …
Theoretical insights into structure sensitivity in formate decomposition dynamics on Cu surfaces
In this work, we investigate the decomposition dynamics of formate (HCO2), which is an
important reaction intermediate in many catalytic processes, on three model catalyst …
important reaction intermediate in many catalytic processes, on three model catalyst …
Highly Rotationally Excited N2 Reveals Transition-State Character in the Thermal Decomposition of N2O on Pd(110)
J Quan, R Yin, Z Zhao, X Yang… - Journal of the …, 2023 - ACS Publications
We employ time-slice and velocity map ion imaging methods to explore the quantum-state
resolved dynamics in thermal N2O decomposition on Pd (110). We observe two reaction …
resolved dynamics in thermal N2O decomposition on Pd (110). We observe two reaction …
[HTML][HTML] Van der Waals density functional study of formic acid adsorption and decomposition on Cu (111)
We present a density functional theory study on the adsorption and decomposition
mechanisms of monomeric formic acid (HCOOH) on a Cu (111) surface. We used Perdew …
mechanisms of monomeric formic acid (HCOOH) on a Cu (111) surface. We used Perdew …
Role of intermolecular interactions in the catalytic reaction of formic acid on Cu (111)
Formic acid (HCOOH) can be catalytically decomposed into H2 and CO2 and is a promising
hydrogen storage material. As H2 production catalysts, Cu surfaces allow selective HCOOH …
hydrogen storage material. As H2 production catalysts, Cu surfaces allow selective HCOOH …