Related papers: Nanocarbon for Energy Material Applications: N$_2$…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
Nanoconfined water plays a key role in nanofluidics, electrochemistry, and catalysis, yet its reactivity remains a matter of debate. Prior studies have reported both enhanced and suppressed water self-dissociation relative to the bulk, but…
Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one dimensional materials and molecular electronics. The chirality of…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
The adsorption and desorption of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet have been analyzed by using density functional theory…
Electrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as promising candidates for NO3RR, the structure-activity…
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction (AFIR) method within the framework of density…
This study focuses on trying to understand the flow of argon inside carbon nanotubes. The methodology of molecular dynamics and its implementation as a tool to effectively model fluid flows inside nanocomponents is established, followed by…
Carbon nanoconductors are known to have extraordinary mechanical strength and interesting magnetic properties. Moreover, nanoconductors based on one- or two-dimensional carbon allotropes display a very high current-carrying capacity and…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
Low-energy light ion beams are an essential resource in lithography for nanopatterning magnetic materials and interfaces due to their ability to modify the structure and properties of metamaterials. Here we create…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
Fossil-free ironmaking is indispensable for reducing massive anthropogenic CO2 emissions in the steel industry. Hydrogen-based direct reduction (HyDR) is among the most attractive solutions for green ironmaking, with high technology…
Co-reduction of multicomponent oxides with hydrogen provides a carbon-neutral approach toward sustainable alloy design. Herein, we investigate the hydrogen-based direct reduction, using in-situ high-energy X-ray diffraction of two precursor…
Why is the question in the title pertinent? Toxic gases, which are detrimental to both human health and the environment, have been released in greater quantities as a result of industrial development. These gases necessitate capture,…
The production of hydrogen from water using only a catalyst and solar energy is one of the most challenging and promising outlets for the generation of clean and renewable energy. Semiconductor photocatalysts for solar hydrogen production…
Biocompatible nanoscale probes for sensitive detection of paramagnetic species and molecules associated with their (bio)chemical transformations would provide a desirable tool for a better understanding of cellular redox processes. Here, we…
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab…
The separation of carbon dioxide CO$_2$ from nitrogen gas (N$_2$), the main component of flue gas, has become an emerging action to mitigate climate change. Feasible and efficient approaches to exploring the separation properties of…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…