The Effectiveness of Silver and Gold in Catalytic Homogenous and Heterogenous Borohydride Hydrolysis - a DFT Study.

Energy demands, and environmental aspects raised the need to study hydrogen-carrying material such as borohydride for the practical usage of hydrogen as a cleaner and more efficient fuel. A proper understanding of the hydrogen generation mechanism is a key requirement for the designing of efficient catalysts, as the non-catalytic hydrolysis of borohydride in non-acidic media is a slow process. The hydrolysis mechanism of borohydride varies considerably using homogeneous and heterogeneous catalysts.

Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast.

The hydrogen adsorption and hydrogen evolution at the M(111), (M = Ag, Au Cu, Pt, Pd, Ni & Co) surfaces of various transition metals in aqueous suspensions were studied computationally using the DFT methods. The hydrogens are adsorbed dissociatively on all surfaces except on Ag(111) and Au(111) surfaces. The results are validated by reported experimental and computational studies.

On The Nature of Fe =O in Aqueous Media: A DFT analysis.

Fe =O is a key intermediate in many advanced oxidation processes and probably in biological systems. It is usually referred to as Fe =O . The pKa's of Fe =O as derived by DFT are: pKa1=2.

DFT Study of the BH Hydrolysis on Au(111) Surface.

The mechanism of the catalytic hydrolysis of BH on Au(111) as studied by DFT is reported. The results are compared to the analogous process on Ag(111) that was recently reported. It is found that the borohydride species are adsorbed stronger on the Au -NP surface than on the Ag -NP surface.

Sonication-Induced, Solvent-Selective Gelation of a 1,8-Napthalimide-Conjugated Amide: Structural Insights and Pollutant Removal Applications.

Reported herein is the synthesis, characterization, and dye removal applications of a highly solvent-selective organogel-forming amide, compound , which contains a 1,8-naphthalmide moiety, flexible -hexyl chain, and benzene ring. This compound displayed remarkable solvent selectivity, with gel formation occurring only in the presence of alkylated aromatic solvents. Detailed structural characterization of the gels, combined with notable theoretical insights, is invoked to explain the highly selective gelation properties of compound , as is a comparison to non-gel forming structural isomer , which contains the same structural elements in a different arrangement.

Calculating the adsorption energy of a charged adsorbent in a periodic metallic system - the case of BH hydrolysis on the Ag(111) surface.

The hydrolysis of borohydride on the Ag(111) surface is explored theoretically to obtain the in-depth reaction mechanism. Many heterogeneously catalyzed reactions like this involve the adsorption of charged species on metals. DFT calculations of charged systems, with periodic boundaries, face serious problems, concerning convergence and reliability of the results.

Mechanism of Producing Metallic Nanoparticles, with an Emphasis on Silver and Gold Nanoparticles, Using Bottom-Up Methods.

Bottom-up nanoparticle (NP) formation is assumed to begin with the reduction of the precursor metallic ions to form zero-valent atoms. Studies in which this assumption was made are reviewed. The standard reduction potential for the formation of aqueous metallic atoms-E(M/M)-is significantly lower than the usual standard reduction potential for reducing metallic ions M in aqueous solution to a metal in solid state.