相关论文: Quantum Filtering of Hydrogen Isotopes through Gra…
Hydrogen isotope separation has been effectively achieved using gaseous H2/D2 filtered through graphene/Nafion composite membranes. Nevertheless, deuteron nearly does not exist in the form of gaseous D2 in nature but in liquid water. Thus,…
Thousands of tons of isotopic mixtures are processed annually for heavy-water production and tritium decontamination. The existing technologies remain extremely energy intensive and require large capital investments. New approaches are…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
One-atom-thick crystals are impermeable to atoms and molecules, but hydrogen ions (thermal protons) penetrate through them. We show that monolayers of graphene and boron nitride can be used to separate hydrogen ion isotopes. Employing…
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these materials emerging candidates for separation technologies…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
Graphdiyne is a novel two-dimensional material deriving from graphene that has been recently synthesized and featuring uniformly distributed sub-nanometer pores. We report accurate calculations showing that graphdiyne pores permit an almost…
Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of…
The {\AA}ngstr\"om-sized probe of the scanning transmission electron microscope can visualize and collect spectra from single atoms. This can unambiguously resolve the chemical structure of materials, but not their isotopic composition.…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Using a scanning electron microscope, we observed a reproducible, discrete distribution of secondary electron intensity stemming from an atomically thick graphene film on a thick insulating substrate. The discrete distribution made it…
As the demand for nuclear energy grows, enriching deuterium from hydrogen mixtures has become more important. However, traditional methods are either very energy-intensive because they require extremely cold temperatures, or they don't…