相关论文: OLi3-decorated Irida-graphene for High-capacity Hy…

Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…

In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…

The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as…

Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…

Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…

A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…

We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…

Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…

Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…

We present the first systematic study of the stability of the structure and electrical properties of FeCl$_3$ intercalated few-layer graphene to high levels of humidity and high temperature. Complementary experimental techniques such as…

We report on hydrogen adsorption and desorption on titanium-covered graphene in order to test theoretical proposals to use of graphene functionalized with metal atoms for hydrogen storage. At room temperature titanium islands grow with an…

Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…

The rising energy demands of conventional AI systems underscore the need for efficient computing technologies like brain-inspired computing. Physical reservoir computing (PRC), leveraging the nonlinear dynamics of physical systems for…

The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…

Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…

We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid…

Finding electrode materials with high capacity is a key challenge for developing Lithium-ion batteries (LIBs). Graphene was once expected to be a promising candidate, but it turns out to be too inert to interact with Li. Here, by using the…

We have studied lithiation of graphene oxide (GO) as a function of oxygen coverage using first principles calculations. Our results show that the lithiation potentials and capacities in GO can be tuned by controlling the oxygen coverage, or…

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…

Graphene decorated with 5d transitional metal atoms is predicted to exhibit many intriguing properties; for example iridium adatoms are proposed to induce a substantial topological gap in graphene. We extensively investigated the…