Related papers: First-Principles and Machine Learning Insights int…
Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular mass, and hydrogen molecules can be adsorbed on both sides of…
B$_5$Se this work we investigate the Li adsorption properties of a hybrid 2D material, namely monolayer B5Se with first principles calculations. 2 dimensional B$_5$Se was found to have a distorted hexagonal structure with five B atoms and…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
Designing anode materials with high lithium specific capacity is crucial to the development of high energy-density lithium ion batteries. Herein, a distinctive lithium growth mechanism, namely, the restricted multilayered growth for…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure…
We present the design, implementation and detailed experimental characterization of two-dimensional Magneto-optical traps (MOT) of bosonic $^{23}$Na and $^{39}$K atoms for loading the cold atomic mixture in a dual-species 3DMOT with a large…
Carbon allotropes have vast potential in various applications, including superconductivity, energy storage, catalysis, and photoelectric semiconductor devices. Recently, there has been significant research interest in exploring new carbon…
Direct air capture (DAC) of carbon dioxide is a critical technology for mitigating climate change, but current materials face limitations in efficiency and scalability. We discover novel DAC materials using a combined machine learning (ML)…
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon…