Single-atom engineering to ignite 2D transition metal dichalcogenide based catalysis: Fundamentals, progress, and beyond
Single-atom catalysis has been recognized as a pivotal milestone in the development
history of heterogeneous catalysis by virtue of its superior catalytic performance, ultrahigh …
history of heterogeneous catalysis by virtue of its superior catalytic performance, ultrahigh …
Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts
HJ Freund, G Pacchioni - Chemical Society Reviews, 2008 - pubs.rsc.org
Ultrathin oxide films on metals offer new opportunities for the design of supported
nanoclusters with potential use in catalysis. This requires a characterization at the atomistic …
nanoclusters with potential use in catalysis. This requires a characterization at the atomistic …
The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab …
To probe metal particle/reducible oxide interactions density functional theory based ab initio
molecular dynamics studies were performed on a prototypical metal cluster (Au20) …
molecular dynamics studies were performed on a prototypical metal cluster (Au20) …
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
Y Tang, Z Yang, X Dai - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
The catalytic oxidation of CO on Pt/X-graphene (X=“pri” for pristine-or “SV” for defective-
graphene with a single vacancy) is investigated using the first-principles method based on …
graphene with a single vacancy) is investigated using the first-principles method based on …
Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films
G Pacchioni, H Freund - Chemical reviews, 2013 - ACS Publications
Electron transfer (ET) is a fundamental process in physics, chemistry, and biology. 1 Charge
transfer determines phenomena like oxidation and reduction, bond activation and bond …
transfer determines phenomena like oxidation and reduction, bond activation and bond …
CO catalytic oxidation on copper-embedded graphene
The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT. The
reaction proceeds via a two-step mechanism of CO+ O2→ OOCO→ CO2+ O and CO+ O→ …
reaction proceeds via a two-step mechanism of CO+ O2→ OOCO→ CO2+ O and CO+ O→ …
Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene
The oxidation of CO molecules on Al-embedded graphene has been investigated by using
the first principles calculations. Both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) …
the first principles calculations. Both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) …
Bonding Trends and Dimensionality Crossover of Gold Nanoclusters<? format?> on Metal-Supported MgO Thin Films
Bonding of gold clusters, Au nn= 8, 16, and 20, on MgO (100) and on thin MgO films
supported on Mo (100) is investigated using first-principles density-functional theory …
supported on Mo (100) is investigated using first-principles density-functional theory …
CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O–O Scission
We have systematically studied the CO oxidation on various nanosized gold clusters with
sizes ranging from 0.3 to 0.8 nm on the basis of density functional theory (DFT) calculations …
sizes ranging from 0.3 to 0.8 nm on the basis of density functional theory (DFT) calculations …
Catalytic Activities of Subnanometer Gold Clusters (Au16–Au18, Au20, and Au27–Au35) for CO Oxidation
Using the CO oxidation as a chemical probe, we perform a comprehensive ab initio study of
catalytic activities of subnanometer gold clusters. Particular attention is placed on 12 …
catalytic activities of subnanometer gold clusters. Particular attention is placed on 12 …