Concepedia

Computational investigation of CO<sub>2</sub> electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis

Karthikeyan Saravanan, Yasemin Basdogan, James Dean, John A. Keith

Journal of Materials Chemistry A · 2017 · 47 citations · 40 references

DOI

Concepts

Abstract

Computational chemistry elucidates surfaces structures under CO<sub>2</sub> reduction operating conditions and predicts new dopants for Sn to enhance electrocatalysis.

References

40

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

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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

, , +17

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

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