Concepedia

Atomic alkali metal anchoring on graphdiyne as single-atom catalysts for capture and conversion of CO2 to HCOOH

Zhen Feng, Guang Su, Hai Ding, Yaqiang Ma, Yi Li, Yanan Tang, Xianqi Dai

Molecular Catalysis · 2020 · 44 citations · 64 references

Concepts

Natural SciencesChemical EngineeringChemistryCatalysisInorganic ChemistryReaction EngineeringCatalyst DesignCatalyst PreparationCatalyst SynthesisCatalytic MaterialsCatalytic Reaction EngineeringMetal CatalysisAlkali Metal BondingAlkali Metal ChemistrySingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom Catalysts

References

64

Generalized Gradient Approximation Made Simple

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

Natural Sciences, Chemistry, Physics +16

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

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

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

Natural Sciences, Chemistry, Physics +17

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

Natural Sciences, Materials Science, Physics +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

Natural Sciences, Chemistry, Physics +17