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• W2252520325 startingPage "425502" @default.
• W2252520325 abstract "Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions." @default.
• W2252520325 created "2016-06-24" @default.
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• W2252520325 date "2015-10-06" @default.
• W2252520325 modified "2023-09-26" @default.
• W2252520325 title "Hydrogen adsorption on nitrogen and boron doped graphene" @default.
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• W2252520325 doi "https://doi.org/10.1088/0953-8984/27/42/425502" @default.
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