Concepedia

Functionalized MXenes for efficient electrocatalytic nitrate reduction to ammonia

Tao Hu, Mengting Wang, Chunxian Guo, Chang Ming Li

Journal of Materials Chemistry A · 2022 · 99 citations · 54 references

DOI

Concepts

Abstract

Surface functionalization is found to overcome the hydrogenation limit for M 3 C 2 MXenes, efficiently promoting nitrate reduction to ammonia.

References

54

Generalized Gradient Approximation Made Simple

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

, , +16

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

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

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 · 21.2K citations

, , +17