相关论文: Reduction of Nitrogen Oxides (NOx) by Superalkalis

Air pollution by Nitrogen Oxides (NOx) is a major concern in large cities as it has severe adverse health effects. However, the statistical properties of air pollutants are not fully understood. Here, we use methods borrowed from…

Reactive oxygen and nitrogen species (ROS and RNS) play important roles in various physiological processes (e.g., phagocytosis) and pathological conditions (e.g., cancer). The primary ROS/RNS, viz., hydrogen peroxide, peroxynitrite ion,…

Nitrate is an important pollutant in drinking water worldwide, and a number of methods exist for the removal of nitrate from water including ion exchange and reverse osmosis. However, these approaches suffer from a variety of disadvantages…

We propose a simple yet effective route to the design of superalkalis, by successive alkali metal substitution in borazine (B3N3H6). Using Li atoms, our density functional calculations demonstrate that the vertical ionization energy (VIE)…

We have used a full-potential linear muffin-tin orbital method to calculate the effects of oxygen impurities on the electronic structure of NiAl. Using the supercell method with a 16-atom supercell we have investigated the cases where an…

Organic superalkalis are carbon-based species possessing lower ionization energy than alkali atom. In the quest for new organic superalkalis, we study the MC6Li6 (M = Li, Na, and K) complexes and their cations by decorating…

Nanocarbons are an important class of energy materials and one relevant application is for the nitrogen reduction reaction, i.e., the direct synthesis of NH3 from N2 and H2O via photo- and electrocatalytic approaches. Ammonia is also a…

Electrochemical reduction of CO2 to CO is a promising strategy. However, achieving high Faradaic efficiency with high current density using ILs electrolyte remains a challenge. In this study, the IL N octyltrimethyl 1,2,4 triazole ammonium…

The dielectric loss of silicon nitride (Si$_3$N$_4$) limits the performance of microwave-frequency devices that rely on this material for sensing, signal processing, and quantum communication. Using superconducting resonant circuits, we…

The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult due to its extremely high stability. In this study, we…

Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

A detailed study of poly-[Ni(Salen)] polymer in its oxidized (Ox) and reduced (Red) states was conducted using X-ray photoelectron (XPS) and ultraviolet photoemission (UV PES) spectroscopy, near-edge X-ray absorption fine structure (NEXAFS)…

Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…

Gold nanoparticles are unique electrocatalysts for oxygen reduction, carbon dioxide reduction, and alcohol oxidation. Electrocatalytic processes are influenced by the interaction with the solvent, yet the direct investigation of the…

Future decades will experience tons of silicon waste from various sources, with no reliable recycling route. The transformation of bulk silicon into SiO2 nanoparticles is environmentally significant because it provides a way to recycle…

Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…

We devise a theoretical description for the response of nitrogen molecules (N2) to ultrashort and intense x rays from the free electron laser (FEL) Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the…

Topotactic reduction utilizing metal hydrides as reagents emerges as an effective approach to achieve exceptionally low oxidization states of metal ions and unconventional coordination networks. This method opens avenues to the development…

Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…