Related papers: Nitrate removal from water using electrostatic reg…
The selective transport of trivalent rare earth metals from aqueous to organic environments with the help of amphiphilic "extractants" is an industrially important process. When the amphiphilic extractant is positively charged or neutral,…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…
Organic electrochemical transistors (OECTs) are key bioelectronic devices, with applications in neuromorphics, sensing, and flexible electronics. However, their microfabrication typically relies on precious metal contacts manufactured via…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
The extensive use of glyphosate in agriculture has raised environmental concerns due to its adverse effects on plants, animals, microorganisms, and humans. This study investigates the interactions between ionized glyphosate and…
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…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
Films of titanate nanosheets (approx. 1.8-nm layer thickness and 200-nm size) having a lamellar structure can form electrolytefilled semi-permeable channels containing tetrabutylammonium cations. By evaporation of a colloidal solution,…
Efficient artificial photosynthesis systems are currently realized as catalyst- and surfacefunctionalized photovoltaic tandem- and triple-junction devices, enabling photoelectrochemical (PEC) water oxidation while simultaneously recycling…
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
Expired functional drinks have great valorisation potential due to the high concentration of organic molecules present. However, detailed information of the resources in these expired functional drinks is limited, hindering the rational…
Electrowetting of nanodrops is studied for aqueous electrolyte mixtures. We report a new method for controlling the degree of deformation and minimum attainable contact angle by varying the difference of solvation strengths between the two…
We investigate, using density functional theory, how the interaction between the ferroelectric polarization and the chemical structure of the (001) surfaces of bismuth ferrite influences the surface properties and reactivity of this…
Solution-processed light-emitting diodes (LEDs) are appealing for their potential in the low-cost fabrication of large-area devices. However, the limited performance of solution-processed blue LEDs, particularly their short operation…
Here, we report the catalytic degradation of organic compounds by exploiting the magnetoelectric (ME) nature of cobalt ferrite-bismuth ferrite (CFO-BFO) core-shell nanoparticles. The combination of magnetostrictive CFO with the multiferroic…
This study aims at demonstrating that wastes from anaerobic biodigester plants can be effectively valorized as functional materials to be implemented in technologies that enable efficient energy management and water treatment, therefore…