The fullerene and single-walled carbon nanotube composite (C₆₀-SWCNT) is experimentally investigated to have multifunctional catalytic activities for the oxygen reduction, oxygen evolution, and hydrogen evolution, however the mechanisms and the origin of activities are not clear at the molecular level. In this paper, by applying the density functional theory method, a highly active site of C₆₀-SWCNT is identified (named as site-2). The oxygen reduction and oxygen evolution on the site-2 both can be completed through the four-electron reaction pathway and the corresponding overpotentials are 0.58 V and 0.62 V for them, respectively. Furthermore, the hydrogen adsorption free energy is calculated to be a small value of 0.39 eV, also indicating the high hydrogen evolution activity of the site-2. These calculation results are consistent with the experimental determinations. The source of the excellent activities of the C₆₀-SWCNT composite should be attributed to the intermolecular charge transfer from the SWCNT to the C₆₀, which leads to the increased positive charges of the site-2 in the C₆₀-SWCNT. Therefore, the activity of the C₆₀-SWCNT is enhanced and the binding of the reaction species is further improved.

对富勒烯和单壁碳纳米管复合材料（C ₆₀ -SWCNT）进行了实验研究，发现它具有用于氧还原，氧释放和氢释放的多功能催化活性，但是在分子水平上尚不清楚活性的机理和起源。在本文中，通过应用密度泛函理论方法，获得了C ₆₀的高活性位点-SWCNT被标识（命名为site-2）。位点2上的氧还原和氧释放都可以通过四电子反应路径完成，并且它们的相应的超电势分别为0.58 V和0.62V。此外，氢吸附自由能经计算为0.39eV的小值，也表明了site-2的高氢放出活性。这些计算结果与实验结果一致。C ₆₀ -SWCNT复合材料优异活性的来源应归因于从SWCNT到C ₆₀的分子间电荷转移，这导致C ₆₀ -SWCNT中site-2的正电荷增加。因此，C ₆₀的活性-SWCNT被增强并且反应物质的结合被进一步改善。