For over 90 years, nitroxyl (HNO) has been postulated to be an important reaction intermediate in the catalytic oxidation of ammonia to NO and its by-products (N2, N2O), but never proven to form or exist on catalytic surfaces. Here we show evidence from reactive ion beam experiments that HNO can form directly on the surface of polycrystalline Pt exposed to NH3via Eley-Rideal abstraction reactio...

We present an ab initio investigation of structural, electronic, catalytic, and selective properties of the ligand-covered gold nanoparticle Au55(PPh3)12Cl6 and associated model clusters. The catalytic activity of the Au55(PPh3)12Cl6 nanoparticle in the presence of O2 stems from a combined effect of triphenylphosphine ligands and surface structure of the "magic-number" quasi-icosahedral Au55 co...

The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is act...

Using a hexapole technique, a beam of gas phase oriented and state selected NO molecules is directed onto a CO precovered Pt(100) surface. Two quadrupole mass analyzers behind the platinum target record the yield of NO and CO, molecules leaving the surface. The platinum single crystal acts like a catalyst and the CO, reaction signal strongly depends on the initial NO orientation, that is to say...

Abundant molecular oxygen was discovered in the coma of comet 67P/Churyumov-Gerasimenko. Its origin was ascribed to primordial gaseous O2 incorporated into the nucleus during the comet's formation. This thesis was put forward after discounting several O2 production mechanisms in comets, including photolysis and radiolysis of water, solar wind-surface interactions and gas-phase collisions. Here ...

This article reports a model study aimed at the detailed description of the mechanism of formation of molecular hydrogen onto dust grain surfaces in the interstellar medium. Using classical trajectories (CT) and quasi-classical trajectories (QCT) calculations, the H2 recombination from the Eley-Rideal process has been studied. This reactive process, involving the collision between one gas phase...

The mechanism of the CO oxidation promoted by a neutral Ag(55) cluster was investigated extensively, using density functional theory calculations. The CO oxidation process catalyzed by anionic and cationic Ag(55) clusters was also studied, to clarify the effects of the charge state. The Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms were discussed in detail. Six reaction pathways wer...

The role of Cu species in ion-exchanged IM-5 zeolite (Cu-IM-5) regarding the performance selective catalytic reduction (SCR) NOx with NH3 (NH3-SCR) and reaction mechanism was studied. Based on H2 temperature-programmed (H2-TPR) electron paramagnetic resonance (EPR) results, Cu–O–Cu isolated are suggested as main existing Cu-IM-5 active for SCR reaction. show a good NH3-SCR activity at temperatu...