We present a comprehensive density functional theory+U study of the mechanisms underlying the dissociation of molecular hydrogen, and diffusion and clustering of the resulting atomic species on the CeO2(111) surface. Contrary to a widely held view based solely on a previous theoretical prediction, our results show conclusively that H2 dissociation is an activated process with a large energy bar...

With the Cassini-Huygens Mission in orbit around Saturn, the large moon Titan, with its reducing atmosphere, rich organic chemistry, and heterogeneous surface, moves into the astrobiological spotlight. Environmental conditions on Titan and Earth were similar in many respects 4 billion years ago, the approximate time when life originated on Earth. Life may have originated on Titan during its war...

In this work, the hydrogenation of acetylene on Pd2/g-C3N4 catalyst is investigated by density functional theory (DFT) and quantum atoms in molecules (QTAIM) calculations. The pre-reactant (R), transition states (TSs), intermediates (IMs), involved process, are characterized from point view energy structure. calculated barriers for hydrogen transfer to ethylene 6.77 12.28 kcal/mol, respectively...

We had recently used a series of ferrocenyl-capped linear oligomethylene systems Fc-(CH2)n-Fc (1; with n = 4, 8, 14, 18) to form self-assembled highly ordered monolayers on “Highly Ordered Pyrolytic Graphite” (HOPG) [1]. The assemblies were all characterised by structures where the polar organometallic “head groups” were found close to each other and the long oligomethylene chains oriented para...

The heats of formation of haloacetylenes are evaluated using the recent W1 and W2 ab initio computational thermochemistry methods. These calculations involve CCSD and CCSD(T) coupled cluster methods, basis sets of up to spdfgh quality, extrapolations to the one-particle basis set limit, and contributions of inner-shell correlation, scalar relativistic effects, and (where relevant) first-order s...