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We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
Scanning Kelvin probe microscopy (SKPM) is a powerful technique for macroscopic imaging of the electrostatic potential above a surface. Though most often used to image work-function variations of conductive surfaces, it can also be used to…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Piezoresponse force microscopy (PFM) is a powerful tool widely used to characterize piezoelectricity and ferroelectricity at the nanoscale. However, it is necessary to distinguish microscopic mechanisms between piezoelectricity and…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Platinum crystals displaying four different vicinal surfaces…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
Kelvin probe microscopy (KPFM) is a well-established scanning probe technique, used to measure surface potential accurately; it has found extensive use in the study of a range of materials phenomena. In its conventional form, KPFM…
Correlative nanoscale surface characterization benefits from simultaneously measuring electronic and structural properties in the same environment, a capability that is essential for modern-day materials science and semiconductor failure…
We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum (UHV) to ambient pressures and elevated temperatures. For the…
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density-functional theory based kinetic Monte Carlo simulations…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
Recent researches in thermal energy harvesting have revealed the remarkable efficiency of thermionic energy converters comprising very low work function electrodes. From room temperature and above, this kind of converter could supply low…
Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
Kelvin probe force microscopy (KPFM) adapts an atomic force microscope to measure electric potential on surfaces at nanometer length scales. Here we demonstrate that Heterodyne-KPFM enables scan rates of several frames per minute in air,…