Related papers: A Predictive Model for Catalytic Methane Pyrolysis
Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…
Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the energy input compensated by metal-hydrogen bond formation.…
Using molecular dynamics simulation, we present a comprehensive study of the volatile thermal degradation of high-density polyethylene (HDPE) across a temperature range of 300 K to 1823 K. We find that degradation at temperatures higher…
The thermonuclear burn-up of highly compressed deuterated methane CD$_4$ is considered in the spherical geometry. The minimal required values of the burn-up parameter $x = \rho_0 \cdot r_f$ are determined for various temperatures $T$ and…
Virtual high throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however, is often accompanied with high calculation failure rate and wasted…
A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
New experimental data are collected for methyl-cyclohexane (MCH) autoignition in a heated rapid compression machine (RCM). Three mixtures of MCH/O2/N2/Ar at equivalence ratios of $\phi$=0.5, 1.0, and 1.5 are studied and the ignition delays…
A recent alternative for hydrogen transportation as a mixture with natural gas is blending it into natural gas pipelines. However, hydrogen embrittlement of material is a major concern for scientists and gas installation designers to avoid…
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…
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 use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Recent experiments claimed that the enhancement of catalytic reaction rates occurs via the reduction of activation barriers driven by non-equilibrium (``hot'') electrons in plasmonic metal nanoparticles. These experiments place plasmonic…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
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 propose a methodology for modelling methane intensities of Oil and Gas upstream activities for different production profiles with diverse combinations of region of operation and production volumes associated. This methodology leverages…
New ternary Mg-Ni-Mn intermetallics have been successfully synthesized by High Energy Ball Milling (HEBM) and have been studied as possible materials for efficient hydrogen storage applications. The microstructures of the as-cast and milled…
The graphane with chemically bonded alkali metals (Li, Na, K) was considered as potential material for hydrogen storage. The ab initio calculations show that such material can adsorb as many as 4 hydrogen molecules per Li, Na and K metal…
Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…
In this study, a radial 2D analytical approach has been developed to couple the wellbore heating process and the associated methane hydrate dissociation in the reservoir. A coaxial wellbore is assumed as the heat source where both…
The mechanisms of direct detonation initiation (DDI) in methane/air mixtures containing coal particles are investigated through simulations conducted using the Eulerian-Lagrangian method in a two-dimensional configuration. Methane-air…