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We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…
Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
Thick CVD diamond layers were successfully grown on (113)-oriented substrates. They exhibited smooth surface morphologies and a crystalline quality comparable to (100) electronic grade material, and much better than (111)-grown layers. High…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
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…
Graphene oxide (GO), the functionalized graphene with oxygenated groups (mainly epoxy and hydroxyl), has attracted resurgent interests in the past decade owing to its large surface area, superior physical and chemical properties, and easy…
Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
Engineering coherent systems is a central goal of quantum science. Color centers in diamond are a promising approach, with the potential to combine the coherence of atoms with the scalability of a solid state platform. However, the solid…