Related papers: Methane Oxidation to Methanol without CO2 Emission…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
The effectiveness of carbon supported polyaniline as anode catalyst in a fuel cell (FC) with direct formic acid electrooxidation is experimentally demonstrated. A prototype FC with such a platinum-free composite anode exhibited a maximum…
Machine learning is ideally suited for the pattern detection in large uniform datasets, but consistent experimental datasets on catalyst studies are often small. Here we demonstrate how a combination of machine learning and first-principles…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
Earth systems may fall into an undesirable system state if 1.5 degrees celsius (C) of warming is exceeded. Carbon release from substantial permafrost stocks vulnerable to near-term warming represents a positive climate feedback that may…
We have studied the temperature dependence of the solubility of nitrogen in methane, ethane, and mixtures of methane and ethane using vapor-liquid equilibrium simulations of binary and ternary mixtures of nitrogen, methane and ethane for a…
(Abridged) Astronomical masers have been effective tools to study magnetic fields for many years. In particular, methanol can be used to probe different parts of protostars such as accretion discs and outflows, since it produces one of the…
Investigations of low-energy electron-scattering of the lanthanide atoms Eu, Nd, Tb, Tm demonstrate that electron-correlation effects and core polarization are the dominant fundamental many-body effects responsible for the formation of…
Methanol is a common component of interstellar and circumstellar ice mantles and is often used as an evolution indicator in star-forming regions. The observations of gas-phase methanol in the interiors of dense molecular clouds at…
Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…
Ammonia is a key component of fertilizer and a potential clean fuel and hydrogen carrier. The Haber-Bosch process for ammonia synthesis consumes more than half of industrial hydrogen and contributes up to ~3% of global greenhouse gas…
We study the thermalization, injection, and acceleration of ions with different mass/charge ratios, $A/Z$, in non-relativistic collisionless shocks via hybrid (kinetic ions-fluid electrons) simulations. In general, ions thermalize to a…
We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…
While low-cost natural gas remains abundant, the energy content of this fuel can be utilized without greenhouse gas emissions through the production of molecular hydrogen and solid carbon via methane pyrolysis. In the absence of a carbon…
Here we report the results of thermogravimetric (TG) analysis on the oxygen non-stoichiometry of RuSr2GdCu2O8 (Ru-1212) and RuSr2(Gd0.75Ce0.25)2Cu2O10(Ru-1222) samples. With TG annealings carried out in O2 and Ar atmospheres it was found…
Alternative synthetic fuels can be produced by renewable energy sources and represent a potential route for solving long-term energy storage. Among them, oxygenated fuels have the advantage of significantly reducing pollutant emissions and…
Atomic hydrogen cleaning followed by heat cleaning at 450$^\circ$C was used to prepare negative-electron-affinity GaAs photocathodes. When hydrogen ions were eliminated, quantum efficiencies of 15% were obtained for bulk GaAs cathodes,…
Context: Methanol is thought to be mainly formed during the prestellar phase and its deuterated form keeps memory of the conditions at that epoch. Thanks to the unique combination of high angular resolution and sensitivity provided by ALMA,…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
Methane is typically thought to be formed in the solid state on the surface of cold interstellar icy grain mantles via the successive atomic hydrogenation of a carbon atom. In the current work we investigate the potential role of molecular…