Concepedia

Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy

Xiao‐Xu Wang, Changxin Wang, Shinan Ci, Yuan Ma, Tong Liu, Lei Gao, Ping Qian, Chunlin Ji, Yanjing Su

Journal of Materials Chemistry A · 2020 · 127 citations · 54 references

DOI

Concepts

Abstract

Combining high-throughput calculation workflow with a machine learning strategy to accelerate 2D MXene HER catalyst discovery.

References

54

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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Projector augmented-wave method

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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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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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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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