Mechanistic understanding and prediction of solute adsorption from fluids onto mineral surfaces is relevant for many natural technical processes. Mineral in systems are often exposed to at non-equilibrium conditions resulting surface dissolution reactions. Such reactions cause the formation nanotopography and, consequently, exposure different types atoms. The quantitative effect on efficiency c...

The use of surface-bound alkyl and phenyl groups as synthetic vehicles in coupling reactions on oxygen-activated Au(111) is demonstrated by the formation of ethers via alkyl and phenyl iodides. Ethers are formed by successive additions of surface-bound alkyl groups to adsorbed atomic oxygen to form first the alkoxy and then the ether. The addition of the ethyl group to adsorbed oxygen on Au(111...

A viable Li/O2 battery will require the development of stable electrolytes that do not continuously decompose during cell operation. Recent experiments suggest that reactions occurring at the interface between the liquid electrolyte and the solid lithium peroxide (Li2O2) discharge phase are a major contributor to these instabilities. To clarify the mechanisms associated with these reactions, a ...

Large-scale ab initio Meta-Dynamics simulations were applied to elucidate the molecular mechanism and reaction free energies of pyrophyllite dissolution at (1 1 0) edge surface in pure water close neutral pH under far from equilibrium conditions. The simulation setup allows realistic representation clay mineral explicit consideration solvent dynamics finite temperature. reveals that a single te...

The orthogonality between the Schiff base reaction and the boronic acid dehydration reaction is explored during the on-surface synthesis process. By activating the above two reactions in one-step and employing asymmetrical substituted monomers and the 3-fold symmetric monomer 1,3,5-tris(4-aminophenyl)benzene (TAPB), highly ordered imine-boroxine hybrid single-layered covalent organic frameworks...

Kinetic and isotopic data on Pt clusters and activation free energy barriers from density functional theory (DFT) on Pt(111) are used to assess the elementary steps involved in NO–H2 reactions. Pt clusters 1–10 nm in diameter gave similar turnover rates, indicating that these elementary steps are insensitive to surface-atom coordination. N–O cleavage occurs after sequential addition of two chem...

A two-step acid/base-catalyzed silica gel has been aged in alcohol and water baths followed by various aprotic solvents with a wide range of surface tensions. Low temperature (CO 2) and high temperature (ethanol) aerogels were also prepared. The physical and chemical structures of gels dried from aprotic solvents were studied by a series of techniques (29Si MAS-NMR, nitrogen adsorption, SAXS, e...