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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
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Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

机译：使用第一性原理计算来识别可逆储氢的新的不稳定的金属氢化物反应

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Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodynamic data required to assess the enthalpies of these reactions are not available in many cases. We have used density functional theory calculations to predict the reaction enthalpies for more than 300 destabilization reactions that have not previously been reported. The large majority of these reactions are predicted not to be useful for reversible hydrogen storage, having calculated reaction enthalpies that are either too high or too low, and hence these reactions need not be investigated experimentally. Our calculations also identify multiple promising reactions that have large enough hydrogen storage capacities to be useful in practical applications and have reaction thermodynamics that appear to be suitable for use in fuel cell vehicles and are therefore promising candidates for experimental work.
机译：2和3期元素的氢化物有望用于储氢，但通常具有很高的反应热，无法用于燃料电池汽车。最近的实验工作集中在通过将金属氢化物与其他化合物混合来破坏金属氢化物的稳定性。存在大量可能的不稳定的金属氢化物反应方案，但是在许多情况下无法获得评估这些反应的焓所需的热力学数据。我们已经使用密度泛函理论计算来预测300多个以前尚未报道的去稳定反应的反应焓。预测这些反应中的绝大多数对于可逆的氢存储均无用，因为计算出的反应焓太高或太低，因此无需进行实验研究。我们的计算还确定了多个有希望的反应，这些反应具有足够大的储氢能力以在实际应用中有用，并且具有反应热力学，似乎适合用于燃料电池车辆，因此是实验工作的有希望的候选者。

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