Related papers: Revealing the multi-bonding state between hydrogen…
We present a tight binding theory of the Dirac point resonances due to adsorbed atoms and molecules on an infinite 2D graphene sheet based on the standard tight binding model of the graphene p-band electronic structure and the extended…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
Contact Resistance (RC) is a major limiting factor in the performance of graphene devices. RC is sensitive to the quality of the interface and the composition of the contact, which are affected by the graphene transfer process and contact…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
The hydrogen sorption performance of V55Ti21Cr17Fe7 and V55Ti21Mn17Fe7 alloys and their ribbons were evaluated by pressure composition temperature tests. Their hydrogen absorption kinetic properties were studied through hydrogen absorption…
We investigate bilayers of nanoporous graphene (NPG), laterally bonded carbon nanoribbons, and graphene. The electronic and transport properties are explored as a function of the interlayer twist angle using an atomistic tight-binding model…
Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption…
The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrated that the molecular and dissociative adsorption of H2 on…
We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10…
The influence of attractive boron impurities, embedded on a graphene sheet, on the phase diagrams of $^4$He and H$_2$ adsorbed on top was studied using the diffusion Monte Carlo method. The doping of graphene was made by distributing the…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Van der Waals heterostructures obtained by artificially stacking two-dimensional crystals represent the frontier of material engineering, demonstrating properties superior to those of the starting materials. Fine control of the interlayer…
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
By stacking various two-dimensional (2D) atomic crystals [1] on top of each other, it is possible to create multilayer heterostructures and devices with designed electronic properties [2-5]. However, various adsorbates become trapped…