Concepedia

Unraveling the effects of the coordination number of Mn over α-MnO2 catalysts for toluene oxidation

Feng Wang, Jiang Deng, Sarawoot Impeng, Yongjie Shen, Tingting Yan, Guorong Chen, Liyi Shi, Dengsong Zhang

Chemical Engineering Journal · 2020 · 173 citations · 59 references

DOI

Concepts

References

59

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Lattice vibrations of manganese oxides

C. Julien, M. Massot, C. Poinsignon · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2003 · 977 citations

, , +12

Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies

Antonio Ruiz Puigdollers, Philomena Schlexer, Sergio Tosoni et al. · ACS Catalysis · 2017 · 904 citations · Full text

, , +17