52 citations · 53 across the 2 of their papers we have counts for
6 papers · 1 filter
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…
Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the int…
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag…
Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involvin…
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites…
Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory
C. Stampfl, M. Scheffler
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have…