Hydrogen is a clean and renewable energy carrier, but its reversible storage near ambient conditions remains a major challenge. Here, density functional theory (DFT) combined with ab initio molecular dynamics (AIMD) is employed to assess the newly pr...
Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal c...
The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic...
Hydrogen energy is an ideal clean energy source for the future. In the promotion and application of hydrogen energy, the safe and effective storage of hydrogen needs to be addressed. LiNH2BH3, as an important hydrogen storage material, can reversibly...
Carbon materials, such as graphene nanoflakes, carbon nanotubes, and fullerene, can be widely used to store hydrogen, and doping these materials with lithium (Li) generally increases their H2-storage densities. Unfortunately, Li is expensive; therefo...
One of the critical techniques for developing hydrogen storage applications is the advanced research to build novel two-dimensional materials with significant capacity and effective reversibility. In this work, we perform first-principles unbiased st...
Carbon materials such as graphene, carbon nanotubes, fullerene, and graphene nanoflakes (GNFs) are used for hydrogen storage. The doping of alkali metals to these materials generally increases the accumulation density of molecular hydrogen (H2). Howe...
Silicon–lithium clusters are promising candidates for hydrogen storage due to their lightweight composition, high gravimetric capacities, and favorable non-covalent binding characteristics. In this study, we employ density functional theory (DF...
In this work, density functional theory (DFT)-based first-principles investigations are performed by Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional in the CASTEP code. These simulations provide t...
Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state hydrogen storage materials. The present study determines the thermal stability, hydrogen dissociation energy, and electronic structures of alkali metal alu...
Lightweight, efficient, and reversible hydrogen storage materials are critical for the advancement of hydrogen-based energy technologies. In this work, we present a comprehensive density functional theory (DFT) investigation of hydrogen storage in pr...
Hydrogen energy holds immense potential to address the global energy crisis and environmental challenges. However, its large-scale application is severely hindered by the lack of efficient hydrogen storage materials. This study systematically investi...
Hydrogen energy has garnered widespread attention as a clean energy source. This study employs density functional theory (DFT) to systematically investigate the hydrogen storage performance of Ben(n = 10–12) clusters. The results reveal that ho...
Instead of storing the energy produced by photovoltaic panels in batteries for later use to power electric loads, green hydrogen can also be produced and used in transportation, heating, and as a natural gas alternative. Green hydrogen is produced in...
Silicon carbide has structural strength, high electronic conductivity, low diffusion barrier and high storage capacity, which are suitable for engineering applications such as lithium-ion batteries, electric vehicles, uninterruptible power supplies a...
Understanding the intrinsic Li–H2 interaction, decoupled from substrate effects, is essential to rationalize the performance of lithium-decorated hydrogen storage materials. To address the current lack of a clean theoretical baseline, we charac...
Due to the depletion of hydrocarbon resources worldwide, intensive research is being conducted to identify alternative energy carriers. Hydrogen has emerged as a promising candidate due to its high energy density and environmentally friendly nature....
Anion substitution is at present one of the pathways to destabilize metal borohydrides for solid state hydrogen storage. In this work, a solid solution of LiBH4 and LiCl is studied by density functional theory (DFT) calculations, thermodynamic modeli...
In this study, density functional theory (DFT)-based investigations are carried out using the CASTEP code. The plane-wave pseudopotential method is used to explore the multifunctional properties, including the structural, electronic spectra, thermo-m...
Metal-functionalized boron nitride nanostructures represent promising platforms for lightweight solid-state hydrogen storage. In this work, we perform a comprehensive density functional theory (DFT) investigation of pristine and metal-decorated B4N4...
With the growth of the global economy and population, the demand for energy is increasing sharply. The development of environmentally a benign and reliable energy supply is very important and urgent. Single-walled carbon nanohorns (SWCNHs), which hav...
This study examines the thermal characteristics of metal hydride systems comprised of MgH2 and LaNi5, paired with LiNO3·3H2O and NaNo3 as a phase change material, through both analytical and computational approaches. Analytical methods were ut...
The destabilized complex hydride system composed of LiNH2:MgH2 (1:1 molar ratio) is one of the leading candidates of hydrogen storage with a reversible hydrogen storage capacity of 8.1 wt%. A low sorption enthalpy of ~32 kJ/mole H2 was first predicte...
Borophene, a two-dimensional (2D) allotrope of boron, has emerged as a highly promising material owing to its exceptional mechanical strength, electronic conductivity, and diverse structural phases. Unlike graphene and other 2D materials, borophene e...
The aim of this study is to evaluate the technical performance and resilience of a Hybrid Renewable Energy System (HRES), designed to achieve water and energy autonomy on a Skyros Island, Greece. The system integrates renewable energy sources with mu...
The transformation of waste plastics into hydrogen and functional carbon (C) materials represents a promising pathway for achieving both resource recycling and the production of value-added products. Owing to their tunable physicochemical properties,...
Graphene nanoflakes are widely utilized as high-performance molecular devices due to their chemical stability and light weight. In the present study, the interaction of aluminum species with graphene nanoflake (denoted as GR-Al) has been investigated...
A novel porous carbon, derived from polybenzoxazine and subjected to hydrogen peroxide treatment, has been meticulously crafted to serve dual functions as a supercapacitor and a CO2 capture material. While supercapacitors offer a promising avenue for...
The growing demand for energy, coupled with the unsustainable nature of fossil fuels due to global warming and the greenhouse effect, have led to the advancement of renewable energy production concepts. Innovations such as photovoltaics, wind energy,...
The increasing penetration of renewable energy sources (RES) introduces significant variability and instability in modern power systems, creating a growing need for advanced and coordinated energy storage solutions. However, a key unresolved challeng...
New energy is the focus of attention all over the world, and research into new energy can inject new vitality into the industrial system. Hydrogen fuel cells are not only environmentally friendly, but also rich in reserves that can be used as a strat...