Concepedia

Tunable ferroelectric single-atom catalysis of CO oxidation using a Pt/In<sub>2</sub>Se<sub>3</sub> monolayer

Ting Hu, Haishan Su, Qiongyu Li, Erjun Kan

Journal of Materials Chemistry A · 2020 · 25 citations · 49 references

DOI

Concepts

Abstract

Ferroelectric monolayer In<sub>2</sub>Se<sub>3</sub> could be used as an appropriate substrate for Pt single-atom catalysts with high activity for CO oxidation, and the catalytic performance can be well regulated by ferroelectric switch of monolayer In<sub>2</sub>Se<sub>3</sub>

References

49

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

, , +19

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

, , +18

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 · 72.1K citations

, , +9

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 · 53.8K citations

, , +11

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 20.4K citations

, , +22