The contribution of defect structure to the catalytic property of α-MnO₂ nanorod still keeps mysterious right now. Using microfacet models representing defect structure and bulk models with high Miller index, several parameters, such as cohesive energy, surface energy, density of state, electrostatic potential, et al., have been used to investigate the internal mechanism of their chemical activities by first-principles calculation. The results show that the trend in surface energies of microfacet models follows as E_surface[(112 × 211)] > E_surface[(110 × 211)] > E_surface[(100 × 211)] > E_surface[(111 × 211)] > E_surface[(112 × 112)] > E_surface[(111 × 112)], wherein all of them are larger than that of bulk models. So the chemical activity of defect structure is much more powerful than that of bulk surface. Deep researches on electronic structure show that the excellent chemical activity of microfacet structure has larger value in dipole moments and electrostatic potential than that of bulk surface layer. And the microfacet models possess much more peaks of valent electrons in deformantion electronic density and molecular orbital. Density of state indicates that the excellent chemical activity of defect structure comes from their proper hybridization in p and d orbitals.

结构缺陷，以α-MnO的催化性能的贡献₂纳米棒依然保持着神秘的现在。使用代表缺陷结构的微面模型和具有高Miller指数的整体模型，可以使用多个参数，例如内聚能，表面能，状态密度，静电势等。，已被用于通过第一原理计算研究其化学活性的内部机制。结果表明，微面模型的表面能的趋势为E_表面[（112×211）]>  E_表面[（110×211）]>  E_表面[（100×211）]>  E_表面[（111× 211）]>  E_曲面[（112×112）]>  E_曲面[（111×112）]，其中所有面都比体模型大。因此，缺陷结构的化学活性比块状表面的化学活性强得多。对电子结构的深入研究表明，微晶面结构的优异化学活性在偶极矩和静电势方面具有比体表层更大的化学活性。并且微面模型在变形电子密度和分子轨道上具有更多的价电子峰。状态密度表明缺陷结构的优异化学活性来自它们在p和d轨道中的适当杂交。