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Theoretical study of C_60 as catalyst for dehydrogenation in LiBH_4

机译：LiBH_4中C_60作为脱氢催化剂的理论研究

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Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the form of a reversible reaction. The overwhelming focus in the search for catalysing agents has been on compounds containing titanium, but the precise mechanism of their actions remains somewhat obscure. A recent experiment has now shown that fullerenes (C_(60)) can also act as catalysts for both hydrogen uptake and release in lithium borohydride (LiBH_4). In an effort to understand the involved mechanism, we have employed density functional theory to carry out a detailed study of the interaction between this complex metal hydride and the carbon nanomaterial. Considering a stepwise reduction of the hydrogen content in LiBH_4, we find that the presence of C_(60) can lead to a substantial reduction of the involved H-removal energies. This effect is explained as a consequence of the interaction between the BH_x~- complex and the C_(60) entity.
机译：复杂的轻金属氢化物具有许多特性，使其成为氢的存储介质具有吸引力，但通常需要催化剂以降低氢的解吸温度并以可逆反应的形式促进氢的吸收。寻找催化剂的工作重点一直放在含钛化合物上，但是其作用的确切机理仍然有些模糊。现在，最近的实验表明，富勒烯（C_（60））也可以充当氢吸收和硼氢化锂（LiBH_4）中的氢释放的催化剂。为了理解其中的机理，我们采用密度泛函理论对这种复杂的金属氢化物与碳纳米材料之间的相互作用进行了详细的研究。考虑到LiBH_4中氢含量的逐步降低，我们发现C_（60）的存在可以导致所涉及的H去除能的大幅降低。解释这种效果是由于BH_x〜-复合物与C_（60）实体之间相互作用的结果。

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