Experiments under controlled conditions show that MoCx nanoclusters supported on an inert Au(111) support are efficient catalysts for CO2 conversion, although with a prominent role of stoichiometry. In particular, C-deficient nanoparticles directly dissociate and rapidly become deactivated. On the contrary, nearly stoichiometric reversibly adsorb/desorb and, after exposure to hydrogen, converts...

We have employed a classical molecular dynamics simulation for the direct pick-up reaction of adsorbates by very low energy (1-60 eV) ions scattered at a surface. The system investigated is the reactive ion scattering (RIS) of Cs+ with an adsorbate on a Pt(111) surface. The ion-dipole attraction between the projectile and the physisorbed adsorbate drives the abstraction reaction, in which the i...

The adsorption of a model nerve agent, O,S-dimethyl methylphosphonothiolate (DMPT), on the hydroxylated and unhydroxylated nano-crystalline magnesium oxide surface followed by the nucleophilic attack of ammonia (NH3) is investigated at the M06-2X/6-311++G(d,p) level of theory using the representative cluster models. The geometries of DMPT and NH3 are fully optimized, while the geometry of the o...

A feature scale simulator for atomic layer deposition (ALD) is presented that combines a Boltzmann equation transport model with chemistry models. A simple but instructive chemistry is considered; one reactant species adsorbs onto the surface, and a second reactant reacts with it from the gas phase (Eley–Rideal). This work includes potential desorption of the adsorbed species during purge steps...

OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H2 molecules is among the final steps in the astrochemical reaction network starting from O, O2, and O3. Experimentally it was shown that even at 10 K this reaction occurs on ice surfaces. As the reaction has a high activation energy only atom ...

MXenes have attracted considerable attention owing to their versatile and excellent physicochemical properties. Especially, they potential applications as robust support for single atom catalysts. Here, quantum chemical studies with density functional theory are carried out systematically investigate the geometries, stability, electronic properties of oxygen functionalized Ti2C (Ti2CO2) support...

Carbon capture and utilisation is one of the most promising techniques to minimize the impact of the increasing amount of carbon dioxide in the atmosphere. Recently, the mineral greigite was shown to be capable of catalysing CO2 conversion, leading to useful small organic molecules. Here, we have carried out a systematic study of the adsorption and selective reduction of CO2 on the Fe3S4{111} s...

Ž . Monte Carlo simulations of Eley]Rideal ER mechanisms with fixed and varying Ž . sticking probabilities, p, as well as a three-step catalytic reaction TCR over fractal surfaces were performed to examine the morphological effect on the above-mentioned reactions. The effect of decay and enhancing profiles on the reaction probability Ž . distribution RPD for the ER reaction as well as effects o...

The formation of CO2 in the gas phase and on a polyaromatic hydrocarbon surface (coronene) via three possible pathways is investigated with density functional theory. Calculations show that the coronene surface catalyses the formation of CO2 on model grain surfaces. The addition of 3O to CO is activated by 2530 K in the gas phase. This barrier is lowered by 253 K for the Eley–Rideal mechanism a...