Related papers: Reaction dynamics of lithium-mediated electrolyte …
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\pi} interaction has been found between the 2e…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
We investigate calcium carbonate scale formation at high Reynolds numbers in a large pipe rig facility. The calcium carbonate solution is produced from the injection, at a T-joint inlet, of pH-stabilized sodium carbonate and calcium…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
This study focuses on the formation of two molecules of astrobiological importance - glycolaldehyde (HC(O)CH2OH) and ethylene glycol (H2C(OH)CH2OH) - by surface hydrogenation of CO molecules. Our experiments aim at simulating the CO…
Recently the first chemical systems which show the amplification of enantiometric excess (ee) was found. Inspired by these experiments, we propose a few chemical reaction models in a closed system. The reactions consist of autocatalytic…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
A two-dimensional small bias model has been developed for a patterned metal current collector $|$ mixed oxygen ion and electronic conductor (MIEC) $|$ patterned metal current collector electrochemical cell in a symmetric gas environment.…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…
A long-standing puzzle for methanol electrooxidation is how to achieve a CO-free pathway and accurately understand the origin of electrocatalytic selectivity. Herein, we unequivocally demonstrate that the Bi-modified Pt/C follows a CO-free…