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Reactions of Hydrazoic Acid and Trimethylindium on TiO2 Rutile (110) Surface:  A Computational Study on the Formation of the First Monolayer InN.

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Title: Reactions of Hydrazoic Acid and Trimethylindium on TiO2 Rutile (110) Surface:  A Computational Study on the Formation of the First Monolayer InN.
Authors: Jeng-Han Wang1, M. C. Lin1
Source: Journal of Physical Chemistry B. Feb2006, Vol. 110 Issue 5, p2263-2270. 8p.
Subjects: Adsorption (Chemistry), Oxide minerals, Density functionals, Potential energy surfaces
Abstract: This Article reports the result of a computational study on the reaction of hydrazoic acid and trimethylindium (TMIn), coadsorbed on TiO2 rutile (110) surface. The adsorption geometries and energies of possible adsorbates including HN3−In(CH3)3(a) and its derivatives, HN3−In(CH3)2(a), N3−In(CH3)2(a), N3−In(CH3)(a), and N−In(a), have been predicted by first-principles calculations based on the density functional theory (DFT) and the pseudopotential method. The mechanisms of these surface reactions have also been explicitly elucidated with the computed potential energy surfaces. Starting from the interaction of three stable HN3 adsorbates, HN3−Ob(a), H(N2)N−Ob(a), and Ti−NN(H)N−Ob(a), where Ob is the bridged O site on the surface, with two stable intermediates from the adsorption and dissociative adsorption of TMIn, (H3Mg3In−Ob(a) and (H3Mg2In−Ob(a) + H3C−Ob(a), InN products can be formed exothermically via four reaction paths following the initial barrierless In-atom association with the N atom directly bonded to H, by CH4 elimination (with ∼40 kcal/mol barriers), the InN−N bond breaking and the final CH3 elimination or migration (with <20 kcal/mol barriers). These Langmuir−Hinshelwood processes producing the two most stable InN(a) side-on adsorptions confirm that HN3 and TMIn are indeed very efficient precursors for the deposition of InN films on TiO2 nanoparticles. The result of similar calculations for the reactions occurring by the Rideal−Eley mechanism involving HN3(a) + TMIn(g) and HN3(g) + TMIn(a) indicates that they are energetically less favored and produce the less stable InN(a) with end-on configurations. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry B is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: This Article reports the result of a computational study on the reaction of hydrazoic acid and trimethylindium (TMIn), coadsorbed on TiO2 rutile (110) surface. The adsorption geometries and energies of possible adsorbates including HN3−In(CH3)3(a) and its derivatives, HN3−In(CH3)2(a), N3−In(CH3)2(a), N3−In(CH3)(a), and N−In(a), have been predicted by first-principles calculations based on the density functional theory (DFT) and the pseudopotential method. The mechanisms of these surface reactions have also been explicitly elucidated with the computed potential energy surfaces. Starting from the interaction of three stable HN3 adsorbates, HN3−Ob(a), H(N2)N−Ob(a), and Ti−NN(H)N−Ob(a), where Ob is the bridged O site on the surface, with two stable intermediates from the adsorption and dissociative adsorption of TMIn, (H3Mg3In−Ob(a) and (H3Mg2In−Ob(a) + H3C−Ob(a), InN products can be formed exothermically via four reaction paths following the initial barrierless In-atom association with the N atom directly bonded to H, by CH4 elimination (with ∼40 kcal/mol barriers), the InN−N bond breaking and the final CH3 elimination or migration (with &lt;20 kcal/mol barriers). These Langmuir−Hinshelwood processes producing the two most stable InN(a) side-on adsorptions confirm that HN3 and TMIn are indeed very efficient precursors for the deposition of InN films on TiO2 nanoparticles. The result of similar calculations for the reactions occurring by the Rideal−Eley mechanism involving HN3(a) + TMIn(g) and HN3(g) + TMIn(a) indicates that they are energetically less favored and produce the less stable InN(a) with end-on configurations. [ABSTRACT FROM AUTHOR]
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  Data: &lt;i&gt;Copyright of Journal of Physical Chemistry B is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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        Value: 10.1021/jp055659b
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        Text: English
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        Type: general
      – SubjectFull: Oxide minerals
        Type: general
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Potential energy surfaces
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    Titles:
      – TitleFull: Reactions of Hydrazoic Acid and Trimethylindium on TiO2 Rutile (110) Surface:  A Computational Study on the Formation of the First Monolayer InN.
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            NameFull: Jeng-Han Wang
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              Text: Feb2006
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              Y: 2006
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