Density functional theory investigation of the diffusion and recombination of H on a graphite surface

Modeling of hydrogen and hydroxyl group migration on graphene

“…For the supercells where single hydrogen adatoms separated less than 6 lattice parameters (about 1.5 nm) migration barrier is about 1 eV (see Fig. 2) that is in perfect agreement with previous theoretical studies [5,7]. Further separation of adatoms provides decay of migration barrier.…”

“…Calculated value of hydrogen migration is smaller that achieved in previous calculations [5][6][7][8][9]. For verify used method and choice of technical parameters I have been performed calculations for different sizes of supercell.…”

Irradiation-Induced Magnetism in Graphite: A Density Functional Study

“…The interaction of H with graphite has been studied at length, as this issue is important for H storage, fusion devices, and in understanding the mechanism of H 2 formation in the interstellar region [29]. When a H atom is slowed down to thermal energies, it occupies an interstital position between the graphite planes, bonding on top of a carbon site.…”

“…The adsorption energy of H on perfect graphene is 0.87 eV (0.76 eV [29], 0.76 eV [30], and 0.67 eV [31]) and the adsorption position is above a carbon atom. This configuration has no magnetic moment unless the density of hydrogen on the surface is very high, i.e., approaching a few percent [30].…”

Dynamic Monte-Carlo modeling of hydrogen isotope reactive–diffusive transport in porous graphite

“…These models use rate constants for transport from experiments [9][10][11][12][13]7], some of which still need theoretical explanations. There exists many microscopic models [14][15][16][17] using MD with either empirical potentials or density functional theory and they give an insight into the microscopic mechanisms studied in graphite. It is desirable to use the insights gained from the microscopic models into modeling the transport in the meso-scale and further into the macro-scale in order to understand the physical processes contributing to macroscopic transport.…”