This paper investigates the role of stacking fault (5%, 20% and 50%) morphology Li2MnO3 lamellar materials, issued from coprecipitation method with three annealing temperatures, on surface reactivity. The structure have been characterized by XRD, SEM TEM. We studied reactivity these materials combining X-ray photoemission spectroscopy (XPS), gaseous adsorption first-principle calculations. An e...

Surface functionalization of semiconductors has been the backbone of the newest developments in microelectronics, energy conversion, sensing device design, and many other fields of science and technology. Over a decade ago, the notion of viewing the surface itself as a chemical reagent in surface reactions was introduced, and adding a variety of new functionalities to the semiconductor surface ...

Pd-Au bimetallic model catalysts, synthesized either as thin films on Mo(110) or as nanoparticles on a TiO2 thin film, were used in CO oxidation at both low (1 × 10-7 Torr) and elevated (8-16 Torr) CO pressures. Alloying with Au forms isolated Pd sites that are incapable of dissociating O2. This inability causes reactivity loss at low reactant pressures. Moreover, alloying also electronically m...

Abs t rac t -The reactivity of basal surfaces, steps and edges of muscovite was studied by imaging surface precipitates of PbC12 using atomic force microscopy (AFM). We reacted PbC12 solution with freshly cleaved muscovite surfaces and found that PbC12 precipitates were formed on the basal surfaces, steps and edges. It was observed that PbC12 precipitated preferentially along the steps compared...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

Biogeochemical transformation (inclusive of dissolution) of iron (hydr)oxides resulting from dissimilatory reduction has a pronounced impact on the fate and transport of nutrients and contaminants in subsurface environments. Despite the reactivity noted for pristine (unreacted) minerals, iron (hydr)oxides within native environments will likely have a different reactivity owing in part to change...

We have investigated the energetic properties of Mn-doped MgO bulk and (100) surfaces using a QM/MM embedding computational method, calculating the formation energy for doped systems, as well as for surface defects, and the subsequent effect on chemical reactivity. Low-concentration Mn doping is endothermic for isovalent species in the bulk but exothermic for higher oxidation states under p-typ...