Related papers: Functionalized Nanofullerenes for Hydrogen Storage…
Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous…
In the pursuit of a carbon-neutral future, hydrogen emerges as a pivotal element, serving as a carbon-free energy carrier and feedstock. As efforts to decarbonize sectors such as heating and transportation intensify, understanding and…
To address the urgent challenge of climate change, there is a critical need to transition away from fossil fuels towards sustainable energy systems, with renewable energy sources playing a pivotal role. However, the inherent variability of…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
Stone-Wales transformation is a key mechanism responsible for growth, transformation, and fusion in fullerene, carbon nanotube and other carbon nanostructures. These topological defects also substantially alter the physical and chemical…
We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…
Hydrogen is a promising clean energy carrier, yet effective and reversible storage remains challenging. AB3-type intermetallic alloys are promising for solid-state hydrogen storage due to intermediate thermodynamic stability and rapid…
In this paper, a hydrogen-based energy storage system (ESS) is proposed for DC microgrids, which can potentially be integrated with battery ESS to meet the needs of future grids with high renewable penetration. Hydrogen-based ESS can…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Future pathways for Great Britain's energy system decarbonisation have highlighted the importance of low-carbon hydrogen as an energy carrier and demand flexibility support. However, the potential application within various sectors…
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like…
Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion…
Deep energy decarbonization cannot be achieved without high penetration of renewables. At higher renewable energy penetrations, the variability and intermittent nature of solar photovoltaic (PV) electricity can cause ramping issues with…
We report modulation of a reversible phase transition in VO2 films by hydrogen doping. A metallic phase and a new insulating phase are successively observed at room temperature as the doping concentration increases. It is suggested that the…
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…
Tunneled metal oxides such as $\alpha-$Mn$_8$O$_{16}$ (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tunnels can support one-dimensional chains of K$^+$ ions…
We present an open-source software package, HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires), for predicting electron confinement/localization effects in nanowires with various geometries, {arbitrary…