Related papers: Methane Oxidation to Methanol without CO2 Emission…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
The deuteration of molecules forming in the ices such as methanol (CH$_3$OH) is sensitive to the physical conditions during their formation in dense cold clouds and can be probed through observations of deuterated methanol in hot cores.…
We have performed dispersion-corrected density-functional transition state calculations on atomic Au- and Pd- catalysis of water conversion to peroxide. The Au- ion is found to be an excellent catalyst; however, atomic Pd- has a higher…
Methane is thought to have been an important greenhouse gas during the Archean, although its potential warming has been found to be limited at high concentrations due to its high shortwave absorption. We use the Met Office Unified Model, a…
Context. Comets are small celestial bodies made of ice, dust, and rock that orbit the Sun. Understanding their behavior as they warm up at perihelion unveils many pieces of information about the interior and general morphology of the ices…
Electron-initiated chemistry with chemically relevant electron energies (10-200 eV) is at the heart of several high-energy processes and phenomena. To probe these dissociation and fragmentation reactions with femtosecond resolution requires…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
In the realm of plasmonic catalytic systems, much attention has been devoted to the plasmon-derived mechanisms, yet the influence of nanoparticles' crystal facets in this type of processes has been sparsely investigated. In this work, we…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
In the study, the effect of the volumetric velocity of the initial gaseous mixture on the catalytic properties of Zn-Zr-Cu/HSZ/Al$_2$O$_3$ in the conversion of dimethyl ether to olefins was studied. When the volumetric rate is increased by…
The structure of three laminar premixed rich flames has been investigated: a pure methane flame and two methane flames doped by allene and propyne, respectively. The gases of the three flames contain 20.9% (molar) of methane and 33.4% of…
Auto-ignition process of stoichiometric mixture of methane-air is investigated using detailed chemical kinetics in a single-zone combustion chamber. Effect of initial temperature on start of combustion (SOC). The Arrhenius expression for…
The successive addition of H atoms to CO in the solid phase has been hitherto regarded as the primary route to form methanol in dark molecular clouds. However, recent Monte Carlo simulations of interstellar ices alternatively suggested the…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
Butanol, an alcohol which can be produced from biomass sources, has received recent interest as an alternative to gasoline for use in spark ignition engines and as a possible blending compound with fossil diesel or biodiesel. Therefore, the…
The dependence of the proton-to-electron mass ratio, mu, on the local matter density was investigated using methanol emission in the dense dark cloud core L1498. Towards two different positions in L1498, five methanol transitions were…
Aims: The gas-phase abundance of methanol in dark quiescent cores in the interstellar medium cannot be explained by gas-phase chemistry. In fact, the only possible synthesis of this species appears to be production on the surfaces of dust…