635 citations · 2k across the 22 of their papers we have counts for
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On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water
Matteo Farnesi Camellone, Dominik Marx
Water, the ubiquitous solvent, is also prominent in forming liquid solid interfaces with catalytically active surfaces, in particular with promoted oxides. We study the complex int…
Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U
Matteo Farnesi Camellone, Piotr M. Kowalski, Dominik Marx
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initi…
Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO(110) Surface
Piotr M. Kowalski, Matteo Farnesi Camellone, Nisanth N. Nair +2
The dynamics of an F--center created by an oxygen vacancy on the rutile surface has been investigated using {\it ab initio} molecular dynamics. These simula…
Composition, structure, and stability of the rutile TiO_2(110) surface: oxygen depletion, hydroxylation, hydrogen migration and water adsorption
Piotr M. Kowalski, Bernd Meyer, Dominik Marx
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and p…
Density-functional study of Cu atoms, monolayers, and coadsorbates on polar ZnO surfaces
B. Meyer, D. Marx
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using period…
Density-functional study of the structure and stability of ZnO surfaces
B. Meyer, Dominik Marx
An extensive theoretical investigation of the nonpolar (100) and (110) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}…