The possibility to modify the adsorption properties of a porous silica/Mo(112) film by controlling its work function has been studied by a combined STM and density-functional theory approach. While the original film is inert towards metal adsorption, Au atoms and clusters can be stabilized on the surface after Li doping. The Li atoms penetrate the topmost silica layer and bind as Li+ cations at...

We have combined scanning tunneling microscopy with inelastic electron tunneling spectroscopy (IETS) and density functional theory (DFT) to study a tetracyanoethylene monolayer on Ag(100). Images show that the molecules arrange in locally ordered patterns with three nonequivalent, but undeterminable, adsorption sites. While scanning tunneling spectroscopy only shows subtle variations of the loc...

A study on the treatment of Kraft pulp mill effluent by ozonation alone, and by combined treatment of ozonation preceded by chemical coagulation, activated carbon adsorption or membrane filtration has been conducted. Initial effluent pH was a major factor deciding the treatment efficiency. When ozonation was conducted alone, more than 70% reduction of color and phenolic compounds could be achie...

In this study, we systematically investigated the adsorption of chloroaluminum phthalocyanine (ClAlPc) on SiO2 (100) surface using molecular dynamics (MD) combined density functional theory including a semiempirical dispersion correction (DFT-D). Chloroaluminum phthalocyanine (ClAlPc) molecule can adsorb on surfaces in two distinct adsorption configurations, depending on if the central Cl atom ...

Low-temperature STM measurements combined with density functional theory calculations are employed to study the adsorption of gold on alumina/NiAl(110). The binding of Au monomers involves breaking of an oxide Al-O bond below the adatom and stabilizing the hence undercoordinated O ion by forming a new bond to an Al atom in the NiAl. The adsorption implies negative charging of the adatom. The li...

A Hybrid Adsorption and Biological Treatment System (HABiTS) was investigated for efficient nitrification in on-site wastewater treatment. Variable septic tank effluent loading experiments were carried out in bench-scale columns, with and without zeolite addition. Enhanced NH4-N removal (80%) was observed in the HABiTS column that combined expanded clay and clinoptilolite compared with a contro...

We focus on the analysis of N(2) adsorption on NaY faujasite investigated by means of both the FTIR and volumetric measurements. We examine how these two approaches, when combined, can lead to a more advanced quantitative description featuring the understanding of gas adsorption both at the molecular and the macroscopic scales. For this task, we describe hereafter the method used and how we cir...

We report on the magnetic coupling between isolated Co atoms as well as small Co islands and Ni(111) mediated by an epitaxial graphene layer. X-ray magnetic circular dichroism and scanning tunneling microscopy combined with density functional theory calculations reveal that Co atoms occupy two distinct adsorption sites, with different magnetic coupling to the underlying Ni(111) surface. We furt...

A luminescent terbium ions/reduced graphene oxide complex (Tb-RGO) was successfully and rapidly synthesized by the microwave hydrothermal reaction via the interactions between terbium ions and the active oxygen functional groups of graphene oxide. The as-prepared material was porous stacked by multilayer graphene in all directions. Thus, the resulting product owed the high specific surface area...

The interface between a fluid and a static wall is a useful model for a chemically heterogeneous solid-liquid interface. In this work, we outline the calculation of the wall-fluid interfacial free energy (gamma(wf)) for such systems using molecular simulation combined with adsorption equations based on Cahn's extension of the surface thermodynamics of Gibbs. As an example, we integrate such an ...