Concepedia

Decoupling the Chemical and Mechanical Strain Effect on Steering the CO<sub>2</sub> Activation over CeO<sub>2</sub>-Based Oxides: An Experimental and DFT Approach

Kyriaki Polychronopoulou, Sara AlKhoori, Shaima H. Albedwawi, Seba AlAreeqi, Aseel Gamal Suliman Hussien, Michalis A. Vasiliades, Angelos M. Efstathiou, Klito C. Petallidou, Nirpendra Singh, Dalaver H. Anjum,

ACS Applied Materials & Interfaces · 2022 · 45 citations · 88 references

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Concepts

Abstract

activation for a portfolio of heterogeneous reactions.

References

88

Generalized Gradient Approximation Made Simple

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

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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

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

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