Concepedia

Improved charge delivery within a covalently ligated cobalt phthalocyanine electrocatalyst for CO<sub>2</sub> reduction

Alena Kochubei, Aleksei N. Marianov, Oliver J. Conquest, Catherine Stampfl, Yijiao Jiang

Journal of Materials Chemistry A · 2024 · 11 citations · 43 references

DOI

Concepts

Abstract

Cobalt( ii ) phthalocyanine (CoPc) complexes are some of the most active catalysts for the CO 2 electroreduction reaction (CO 2 ERR).

References

43

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

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

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

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