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- W2014767653 abstract "We study the adsorption of hydrogen molecules on a titanium atom supported by a benzene molecule using generalized gradient corrected Density Functional Theory (DFT). This simple system is found to bear important analogies with titanium adsorption sites in (8, 0) titanium-coated single-walled carbon nanotubes (SWNTs) (T. Yildirim and S. Ciraci, 2005) In particular, we show that up to four<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>molecules can coordinate to the metal ion center, with adsorption patterns similar to those observed in Ti-SWNTs and no more than one molecule dissociating in the process. We analyze in detail the orbital interactions responsible for Ti-benzene binding and for the electron transfer responsible for the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>dissociation. We find the latter to involve a transition from a triplet to a singlet ground state as the hydrogen molecule approaches the adsorption site, similar to what has been observed in Ti-SWNTs. The total Ti-<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>-binding energy for the first dissociative addition is somewhat inferior ( ~ 0.4 eV) to the value estimated for adsorption on Ti-SWNTs. We analyze in detail the orbital interactions responsible for the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>binding." @default.
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- W2014767653 date "2012-01-01" @default.
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- W2014767653 title "Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium" @default.
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- W2014767653 doi "https://doi.org/10.1155/2012/831872" @default.
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