A single metal atom stabilized on two dimensional materials (such as graphene and h-BN) exhibits extraordinary activity in the oxidation of CO. The oxidation of CO by molecular O2 on a single cobalt atom embedded in a hexagonal boron nitride monolayer (h-BN) is investigated using first-principles calculations with dispersion-correction. It is found that the single Co atom prefers to reside in a...

Abstract-The asymptotic stability regions for the patterned steady-state solution in a two-particle catalytic CSTR, established by Arce and Ramkrishna (1991, A.IC1I.E. J. 37,98-l lo), are constructed using two approaches, Liapunov’s direct method and the construction of a trapping region. In addition, the trapping regions are also constructed for uniform steady-state solutions. Stability region...

Motivated by the need of developing stochastic nonlinear model-based methods to characterize uncertainty for chemical process estimation, control, identification, and experiment design purposes, in this paper the problem of characterizing the global dynamics of single-state nonlinear stochastic system is addressed. An isothermal CSTR with Langmuir-Hinshelwood kinetics is considered as represent...

Photocatalytic degradation of Chlorpyrifos in aqueous phase by using photocatalyst TiO2 in the presence of artificial UV-light and sunlight was reported. Experiments were performed in both UV and solar light at optimized conditions. The degradation of insecticide was investigated in terms of reduction in COD. The effect of catalyst loading, pH, addition of oxidant on the reaction rate was ascer...

The title reaction is involved in the formation of ammonia in the interstellar medium. We have calculated thermal rates including atom tunnelling using different rate theories. Canonical variational theory with microcanonically optimised multidimensional tunnelling was used for bimolecular rates, modelling the gas-phase reaction and also a surface-catalysed reaction of the Eley-Rideal type. Ins...

Whether positronium (Ps) can be physisorbed on a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps2 molecule on a material host. Experiments in the past have produced evidence for physisorbed Ps on a quartz surface, but firm theoretical support for such a conclusion was lacking. We p...

In this review the surface chemistry and properties of aqueous atmospheric aerosols are explored. Water plays a major role in scavenging pollutants. Reactions occur on thin water films in atmospheric aerosols. The study of the aerosol water surface is important to properly account for chemical transformations in the troposphere. The thermodynamics of adsorption of organic molecules and oxidant ...

Dehydration of methanol to dimethyl ether (DME) over a commercial Al2O3 catalyst was studied in an isothermal integral fixed bed reactor. The experiments were performed on the temperature interval 513-613 K, liquid hourly space velocity (LHSV) of 0.9-2.1h, pressures between 0.1 and 1.0 MPa. The effect of different operation conditions on the dehydration of methanol was investigated in a laborat...

Interactions between pairs of positronium (Ps) atoms confined in porous silica films have been directly observed for the first time. Because of selection rules, the nature of such interactions should depend on the structure of the porous medium: if a Ps surface state exists, dipositronium (Ps2) molecules may be created, and if there is a continuum of cavity energy levels, spin exchanging collis...

Two-dimensional organometallic sheets containing regularly and separately distributed transition atoms (TMs) have received tremendous attentions due to their flexibility in synthesis, well-defined geometry and the promising applications in hydrogen storage, electronic circuits, quantum Hall effect, and spintronics. Here for the first time we present a study on the superior catalytic CO oxidatio...