The adsorption properties of polycrystalline graphene: quantum-chemical simulation
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This study presents the results of quantum-chemical simulation of H2O, NH3, PH3, and CH4 molecules and their fragments adsorption onto graphene nanoclusters with different types of grain boundaries. We describe the molecule adsorption states on graphene and estimate the absorption energy characteristics. It is shown that the presence of grain boundaries changes the geometric and electronic parameters of grapheme, and can lead to a physical adsorption and chemisorption of molecules without dissociation, unlike in orderly graphene. Dissociative chemisorption of molecules on the grain boundaries is accompanied by some significant changes in the geometric, electronic, and energy state of graphene. The features of the energy change differences for the HOMO-LUMO of graphene with the chemisorbed dissociation fragments can be used to identify the gas molecules on graphene by their electronic spectra.
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