相关论文: Carbon and Boron Nitride nanostructures for Hydrog…
Atomically thin boron nitride (BN) nanosheets are important two-dimensional nanomaterials with many unique properties distinct from those of graphene, but the investigation of their mechanical properties still greatly lacks. Here we report…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than the current standard of pressurized cylinders. An…
The advent of nanotechnology has hurtled the discovery and development of nanostructured materials with stellar chemical and physical functionalities in a bid to address issues in energy, environment, telecommunications and healthcare. In…
Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by {\it ab initio} calculations in the framework of time-dependent density functional theory. We compare the…
Ubiquitously found in the Universe, atomic hydrogen represents up to 70% of the neutral gas composition of the Milky Way. As an adatom, hydrogen can physisorb or chemisorb onto interstellar dust grains and icy mantles, thereby contributing…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Investigation on oxidation resistance of two-dimensional (2D) materials is critical for many of their applications, because 2D materials could have higher oxidation kinetics than their bulk counterparts due to predominant surface atoms and…
Nanomaterials under extreme conditions can behave in a completely different manner. High-velocity impact, for example, can produce nanoribbons without any chemical approach via carbon or boron nitride nanotubes unzipping. Although hybrid…
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when the…
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and…
In the last three decades, zero-dimensional, one-dimensional, and two-dimensional carbon nanomaterials (i.e., fullerenes, carbon nanotubes, and graphene, respectively) have attracted significant attention from the scientific community due…