Insight into the surface activity of defect structure in α-MnO₂ nanorod: first-principles research.

ABSTRACT: 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

SUBMITTER: Zhao P 

PROVIDER: S-EPMC7910284 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature