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Information × Registration Number 0218U003078, 0116U008613 , R & D reports Title Theoretical search optimized structures nanocarbon systems are characterized high adsorption capacity on hydrogen popup.stage_title Head Kartel Mykola T., Доктор хімічних наук Registration Date 16-01-2018 Organization Institute of Surface Chemistry of the National Academy of Sciences of Ukraine popup.description2 By the method of the theory of functional density, calculations of the electronic structure, total energy, structural deformations and magnetism of hydrogenated single-layered, double-layer, and multilayer graphene have been made. It was found that hydrogen-induced magnetism can exist only at very low concentrations of hydrogen (monoatomic mode), while hydrogen bonds with an optimized structure are usually nonmagnetic. Changes in the energy of chemisorption depending on the concentration of hydrogen, as well as energy barriers for hydrogen bonding and release have been studied. The results confirm that graphene can be a promising material for storing hydrogen. The differences between hydrogenation of graphene, nanotubes and bulk graphite are discussed. Defects substantially change not only the electronic but also the chemical properties of graphene, being the centers of its chemical activity. Their functionalization is a way of changing the electronic and crystalline structure of graphene, which may be important for the accumulation of graphene-based hydrogen. Product Description popup.authors Дем'яненко Е.М. Карпенко О. С. Лобанов В.В. popup.nrat_date 2020-04-02 Close