Carbon nanotubes as free-radical scavengers
Carbon nanotubes as free-radical scavengers
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DOI：
10.1021/jp801379g
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发表时间：
2008-06-19
影响因子：
3.7
通讯作者：
Galano, Annia
中科院分区：
文献类型：
--
作者：
Galano, Annia
密度泛函理论计算已被用来模拟单壁碳纳米管（SWCNT）作为自由基清除剂的潜在能力。已经研究了（5，5）SWCNT片段与六种不同自由基的反应，并且对于羟基自由基，这是所有研究组中最具反应性和危险性的，最多模拟了四次加成。能量的考虑表明，一旦第一个自由基连接到纳米管，进一步的添加是越来越可行的，这表明单壁碳纳米管可以作为自由基海绵。对于与OH自由基的反应，预期随后的添加将导致其中OH以组分布而不是规则地分布在纳米管上的产物。由于没有连接或连接偶数个OH基团的纳米管是稳定的（非自由基）物质，可用于其他目的，因此根据全局反应性指数和态密度（DOS）分析了它们的性质。这些分析的结果表明，通过控制纳米管上OH的比例，可以操纵它们的性质。
Density functional theory calculations have been used to model the potential ability of single-walled carbon nanotubes (SWCNT) to act as free-radical scavengers. The reactions of a (5,5) SWCNT fragment with six different radicals have been studied, and for hydroxyl radical, which is the most reactive and dangerous from all of the studied set, up to four additions were modeled. Energetic considerations show that, once a first radical is attached to the nanotube, further additions are increasingly feasible, suggesting that SWCNTs can act as free-radical sponges. For reactions with OH radicals, subsequent additions are expected to lead to products where the OHs are distributed in groups rather than regularly spread on the nanotube. Because nanotubes with none or an even number of OH groups attached are stable (nonradical) species that can be used for other purposes, their properties were analyzed in terms of global reactivity indexes and density of states (DOS). The results from these analyses suggest that, by controlling the proportion of OH on the nanotubes, their properties can be manipulated.