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Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…
Carbon dioxide (CO2), an important trace species that is gradually increasing in the atmosphere due to anthropogenic activities, causes enhanced warming in the lower atmosphere. The increased concentration of CO2 in the upper atmosphere…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})_6$ or $(\mathrm{NiO}_2/\mathrm{K})_6]$ show limited…
A trapping mechanism for propelled colloidal particles based on an inhomogeneous drive is presented and studied by means of computer simulations. In experiments this method can be realized using photophoretic Janus particles driven by a…
Voltage control of magnetism through electric field-induced oxygen motion (magneto-ionics) could represent a significant breakthrough in the pursuit for new strategies to enhance energy efficiency in a large variety of magnetic devices,…
The planet-forming disk of HD 142527 is known for its azimuthally asymmetric dust trap, shadows, and spiral arms. We use new ALMA observations to investigate the molecular composition and to determine the ongoing chemical processes and the…
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working conditions has remained significantly challenging. Ambient…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Kinetics of collision-sticking processes between vapor molecules and molecular clusters of low volatile compounds facilitates the initial steps of atmospheric clustering. Conventional theoretical models are quite inaccurate due to the…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…
Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
Doping Bi2Sr2Ca1Cu2O8+y with Co causes a superconductor-insulator transition. We study correlations between changes in the electrical resistivity RHOab(T) and the electronic bandstructure using identical single crystalline samples. For…
An ultrafast mechanism belonging to the family of interatomic Coulombic decay (ICD) phenomena is proposed. When two excited species are present, an ultrafast energy transfer can take place bringing one of them to its ground state and…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We report on the effect of sp3 hybridized carbon atoms in acene derivatives adsorbed on metal surfaces, namely decoupling the molecules from the supporting substrates. In particular, we have used a Ag(100) substrate and hydrogenated…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…