Ab initio molecular orbital study of adsorption of atomic hydrogen on graphite:

Hydrogen spillover to enhance hydrogen storage—study of the effect of carbon physicochemical properties

“…The presence of metals that are capable of hydrogen uptake does not necessarily mean that the carbon is inactive. Hydrogen spillover from metals to carbon surfaces is well documented [3,4] and ab initio molecular orbital studies have shown adsorption of hydrogen atoms is exothermic and stable on the graphite basal plane [5]. The spillover of hydrogen involves a transfer of electrons to acceptors within the support; this process not only modifies the chemical nature of the support but can also activate a previously inactive material and/or induce subsequent hydrogen physisorption [6].…”

Realization of a high mobility dual-gated graphene field-effect transistor with Al2O3 dielectric

“…6 However, the direct deposition of high-ĸ dielectric materials, such as Al 2 O 3 and HfO 2 , on graphene using H 2 O-based ALD is not possible because of the hydrophobic nature of graphene basal plane. 7 Given that a perfect graphite surface is chemically inert 8 , attempts to grow ALD Al 2 O 3 layer on a clean HOPG (highly oriented pyrolytic graphite) surface lead to a selective growth at the steps between graphite layers, where the broken carbon bonds along the terraces serve as 1D nucleation center for the initial ALD process. 9 Therefore, the deposition of high-ĸ dielectric materials on graphene has been relatively limited so far.…”

Thermodynamic Characteristics and Atomic Mechanisms of Hydrogenation-Dehydrogenation of Graphene Structures

“…4 [8]. Some theoretical models (ab initio molecular orbital calculations) chemisorption of atomic hydrogen on the basal and edge planes of graphite [Yang and Yang, 2002]. It is relevant for developing of a key breakthrough nanotechnology of the hydrogen on-board efficient and compact storage (Fig.…”