Understanding Ru/CNT interactions: A rational design of Ru nanocatalysts

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We report a detailed study on the nature of the ruthenium–carbon nanotube (Ru/CNT) interface in catalysts prepared from neutral Ru(0) organometallic precursors. Experimental data combined with density functional theory calculations allowed to conclude that both [...]

Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers

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The quantum mechanics calculations of the energetic and structures corresponding to the different structural conformations for the poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the Tp conformation is energetically stabilized even with a chlorine [...]