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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate
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Functional anion concept: effect of fluorine anion on hydrogen storage of sodium alanate

机译：功能阴离子的概念：氟阴离子对铝酸钠储氢的影响

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Doping NaAlH4 with Ti- catalyst has produced a promising hydrogen storage system that can be reversibly operated at moderate temperature conditions. Of the various dopant precursors, TiCl3 was well recognized due to its pronounced catalytic effect on the reversible dehydrogenation processes of sodium aluminium hydrides. Quite recently we experimentally found that TiF3 was even better than TiCl3 in terms of the critical hydrogen storage properties of the doped hydrides, in particular the dehydriding performance at Na3AlH6/NaH + Al step at moderate temperature. We present here the DFT calculation results of the TiF3 or TiCl3 doped Na3AlH6. Our computational studies have demonstrated that F- and Cl- anions differ substantially from each other with regard to the state and function in the doped sodium aluminium hydride. In great contrast to the case of chloride doping where Cl- anion constitutes the "dead weight'' NaCl, the fluoride doping results in a substitution of H- by F- anion in the hydride lattice and accordingly, a favorable thermodynamics adjustment. These results well explain the observed dehydriding performance associated with TiF3/TiCl3-doping. More significantly, the coupled computational and experimental efforts allow us to put forward a "functional anion'' concept. This renews the current mechanism understanding in the catalytically enhanced sodium alanate.
机译：用Ti催化剂掺杂NaAlH4已经产生了一种有希望的储氢系统，该系统可以在中等温度条件下可逆地运行。在各种掺杂剂前体中，由于TiCl3对氢化钠铝的可逆脱氢过程具有明显的催化作用，因此得到了公认。最近，我们通过实验发现，就掺杂的氢化物的关键储氢性能而言，TiF3甚至比TiCl3更好，特别是在中温下在Na3AlH6 / NaH + Al步骤中的脱水性能。我们在这里介绍了TiF3或TiCl3掺杂的Na3AlH6的DFT计算结果。我们的计算研究表明，在掺杂的氢化铝铝的状态和功能方面，F-和Cl-阴离子存在很大差异。与其中Cl-阴离子构成“净重” NaCl的氯化物掺杂形成鲜明对比的是，氟化物掺杂导致氢化物晶格中的F-阴离子取代H-，从而有利于热力学调节。很好地解释了观察到的与TiF3 / TiCl3掺杂相关的脱水性能，更重要的是，通过计算和实验的结合，我们提出了“功能性阴离子”的概念。这更新了对催化增强的丙二酸钠的当前机理的了解。

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