相关论文: Exploring Dual-Iron Atomic Catalysts for Efficient…
Nuclear magnetic resonance (NMR) imaging with shallow nitrogen-vacancy (NV) centers in diamond offers an exciting route toward sensitive and localized chemical characterization at the nanoscale. Remarkable progress has been made to combat…
We present large-scale molecular dynamics (MD) simulations based on a machine-learning interatomic potential to investigate the wet etching behavior of various GaN facets in alkaline solution-a process critical to the fabrication of…
A high-yield production of high-quality boron-nitride nanotubes (BNNTs) was reported recently in several publications. A boron-rich material is evaporated by a laser or plasma in a nitrogen-rich atmosphere to supply precursor gaseous…
Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study, we have thoroughly studied collision…
Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
Heteroatom doping is an important method for engineering graphene nanoribbons (GNRs) because of its ability to modify electronic properties by introducing extra electrons or vacancies. However, precisely integrating oxygen atoms into the…
Layered double hydroxides (LDHs) serve a score of applications in catalysis, drug delivery, and environmental remediation. Smarter crystallography, combining X-ray diffraction and NMR spectroscopy revealed how interplay between carbonate…
Neural radiance fields (NeRF) have transformed 3D reconstruction and rendering, facilitating photorealistic image synthesis from sparse viewpoints. This work introduces an explicit data reuse neural rendering (EDR-NR) architecture, which…
The large bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the pristine 2D monolayer hBN cannot be functionalized for…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
High-entropy materials have emerged as a promising class of catalysts, driven by their high configurational entropy originating from structural disorder in single-phase multicomponent systems. Despite their potential, the catalytic…
$^{121,123}Sb$ nuclear quadrupole resonance (NQR) was applied to $Fe(Sb_{1-x}Te_x)_2$ in the low doping regime (\emph{x = 0, 0.01} and \emph{0.05}) as a microscopic zero field probe to study the evolution of \emph{3d} magnetism and the…
Graphene-nano-ribbon (GNR) is very attractive for ultra-high density spintronics devices. For checking a capability of self-induced ferromagnetic order, Fe- and FeO-modified GNR were analyzed based on the density functional theory. Model…
Effective regulation of the morphology of transition metal spinel structures is crucial for creating efficient and stable bifunctional catalysts for electrocatalysis of water. In this work, micro-flower NiCo2O4 (F-NCO) assembled by…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
The design of inorganic catalysts and the prediction of their catalytic efficiency are fundamental challenges in chemistry and materials science. Traditional catalyst evaluation methods primarily rely on machine learning techniques;…
FeMoco, MoFe$_7$S$_9$C, has been shown to be the active catalytic site for the reduction of nitrogen to ammonia in the nitrogenase protein. An understanding of its electronic structure including strong electron correlation is key to…
We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen,…
Niobium nitride (NbN) is a metallic superconductor that is widely used for superconducting electronics due to its high transition temperature ($T_c$) and kinetic inductance. Processing-induced damage negatively affects the performance of…