相关论文: First-Principles Study of Penta-CN2 Quantum Dots f…
Semiconductor quantum dots (QDs) provide an essential link between light and matter in emerging fields such as light-harvesting, all-solid-state quantum communication, and quantum computing. QDs are excellent single-photon sources and can…
Porous electrodes were developed using laser powder bed fusion of Inconel 718 lattice structures and electrodeposition of a porous nickel catalytic layer. Laser energy densities of ~83-333 J/m were used to fabricate ~500 um thick electrodes…
The clean production of hydrogen as a zero-emission fuel can be done using photocatalysis, with TiO2 being one of the most promising photocatalysts. However, the activity of TiO2 anatase and rutile phases is still limited. In this study, an…
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Finding proper electrocatalysts capable of efficient catalyzing both ORR and OER is of great importance for metal-air batteries. With increasing inclination towards structural and flexible devices, developing a high-performance…
Semiconductor nanocrystals (NCs) are the building blocks for the future opto-electronic devices, and other energy-harvesting applications. Although the energy demand has been increasing, energy sources are diminishing. Hydrogen, green…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
Building up a solid-state material from quantum dots (QD), which are often referred to as artificial atoms, offers the potential to create new materials with unprecedented macroscopic properties. The investigation of the electronic…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
Pd$_{1-x}$Ni$_x$ alloy system is an established ideal transition metal system possessing a composition induced paramagnetic to ferromagnetic quantum phase transition (QPT) at the critical concentration $x_c \sim$ 0.026 in bulk. A…
Carbon quantum dots (CQDs) are known for their antibacterial properties and ability to inhibit bacteria growth. In the current study, we observed a dopant and concentration-dependency on the antibacterial effect of CQDs. High concentrations…
With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
There is considerable interest in the pH-dependent, switchable, biocatalytic properties of cerium oxide (CeO2) nanoparticles (CeNPs) in biomedicine, where these materials exhibit beneficial antioxidant activity against reactive oxygen…
Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…
A selection of results from the H1 and ZEUS experiments at HERA are reviewed, particularly in the area of deep inelastic scattering and diffraction. Quantum chromodynamics gives a good explanation of these data down to surprisingly low…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…