相关论文: The high hydrogen adsorption rate material based o…

Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.

Hydrogen sensors have been prepared using nickel oxide (NiO) and lithium-doped nickel oxide (NiO:Li) thin films, deposited on glass substrates by the sol-gel spin coating technique. The surface morphology, structure, optical and electrical…

The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…

The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…

The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…

CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…

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…

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…

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

The nonlinear response of electrons (holes) in doped graphene on ac pumping is considered theoretically for the frequency region above the energy relaxation rate but below the momentum and carrier-carrier scattering rates.…

Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…

We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…

Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…

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…

Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…

Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…

Palladium satisfies most of the requirements for an effective hydrogen storage material with two major drawbacks: it has a relatively low gravimetric hydrogen density and is prohibitively expensive for large-scale applications. Pd-based…

The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $=…

Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…