The catalytic decomposition of the inorganic (hydrogen peroxide) and organic (benzoyl and lauroyl) peroxides by a different type of carbon matrices has been investigated. The activity of the carbon-based catalyst, such as carbon nanotubes (1D), graphene (2D), activated carbon (3D), and their modified forms (O- and N-doped) was analyzing and comparing. The effects of the carbon’s electronic structure on catalytic performance have been established by the quantum-chemical study. Obtained DFT results correlate with experimental ones and demonstrate increases in the carbon’s catalytic activity in the presence of electron-donating groups. This observation is fair despite the type of carbocatalyst as well as the type of peroxide. A comprehensive assessment of obtained results allows for the conclusion that it is the uniform mechanism of peroxides decomposition that proceeds through electron transfer. However, textural characteristics and diffusion limitations are also affecting the catalytic activity and should not be ignored, especially for 1D and 3D matrices.

研究了不同类型的碳基质对无机（过氧化氢）和有机（苯甲酰和月桂酰）过氧化物的催化分解。对碳纳米管（1D），石墨烯（2D），活性炭（3D）及其修饰形式（O和N掺杂）等碳基催化剂的活性进行了分析和比较。通过量子化学研究已经确定了碳的电子结构对催化性能的影响。获得的DFT结果与实验结果相关，并证明在给电子基团的存在下碳的催化活性增加。尽管碳催化剂的类型以及过氧化物的类型，该观察结果是合理的。对所得结果的综合评估可以得出这样的结论，即通过电子转移进行的是过氧化物分解的统一机理。但是，纹理特征和扩散限制也影响了催化活性，因此不容忽视，特别是对于1D和3D基质。