The first two steps of methane dissociation on Rh(111) have been investigated using density-functional theory, focusing on the dependence of the catalyst's reactivity on the atomic coordination of the active metal site. We find that, although the barrier for the dehydrogenation of methane (CH4 --> CH3 + H) decreases as expected with the coordination of the binding site, the dehydrogenation of m...

Density functional theory (DFT) has been applied to study potential ammonia borane (AB) dehydrogenation pathways via new bifunctional ruthenium-based catalysts, alongside their computationally-designed iron-based counterparts (i.e., four catalysts), using the wB97XD (dispersion-included) functional. The efficiency of each catalyst was under scrutiny based on the addition of ammonia borane, with...

While thermolysis of ammonia-borane (AB) affords a mixture of aminoborane- and iminoborane oligomers, the most selective metal-based catalysts afford exclusively cyclic iminoborane trimer (borazine) and its B-N cross-linked oligomers (polyborazylene). This catalysed dehydrogenation sequence proceeds through a branched cyclic aminoborane oligomer assigned previously as trimeric B-(cyclodiborazan...

A PdII catalyst system has been used to successfully catalyse two mechanistically distinct reactions in a one-pot procedure: dehydrogenation of 2,2-disubstituted cyclopentane-1,3-diones and the subsequent oxidative Heck coupling. This auto-tandem catalytic reaction is applicable to both batch and continuous flow processes, with the latter being the first example of a tandem aerobic dehydrogenat...

It is crucial to develop a catalyst made of earth-abundant elements highly active for a complete oxidation of methane at a relatively low temperature. NiCo2O4 consisting of earth-abundant elements which can completely oxidize methane in the temperature range of 350-550 °C. Being a cost-effective catalyst, NiCo2O4 exhibits activity higher than precious-metal-based catalysts. Here we report that ...

Nitrogen heteroarenes form an important class of compounds which can be found in natural products, synthetic drugs, building blocks etc. Among the diverse strategies that were developed for the synthesis of nitrogen heterocycles, oxidative dehydrogenation is extremely effective. This review discusses various oxidative dehydrogenation strategies of C-C and C-N bonds to generate nitrogen heteroar...

Multiplexed thermal desorption spectroscopy was used to study the influence of preadsorbed and postadsorbed deuterium on a methanol monolayer on Pd(111). In particular, the effect of atomic deuterium exposure on the reaction products was examined in detail. Preadsorbed deuterium hinders the formation of chemisorbed methanol and favors physisorption of methanol. This leads to a strong reduction ...

The catalytic dehydrogenation (DH) and oxidative dehydrogenation (ODH) of light alkanes are of significant industrial importance. In this work both carbonaceous material deposited on VOx/Al2O3 catalysts during reaction and unsupported carbon nanofibres (CNFs) are shown to be active for the dehydrogenation of butane in the absence of gas-phase oxygen. Their activity in these reactions is shown t...

The Catofin propane process is an emerging industrial process for propylene production through dehydrogenation of propane. It is composed of multiple adiabatic fixed-bed reactors which undergo cyclic operations where propane dehydrogenation and catalyst regeneration alternate over roughly ten minute period for each. One of the major concerns in the operation of the Catofin process is maintainin...

Adsorption of tetrahydroxybenzene (THB) on Cu(111) and Au(111) surfaces is studied using a combination of STM, XPS, and DFT. THB is deposited intact, but on Cu(111) it undergoes gradual dehydrogenation of the hydroxyl groups as a function of substrate temperature, yielding a pure dihydroxy-benzoquinone phase at 370 K. Subtle changes to the adsorption structure upon dehydrogenation are explained...