Concepedia

Efficient bi-directional OER/ORR catalysis of metal-free C6H4NO2/g-C3N4: Density functional theory approaches

Haoli Pan, Yong Wu, Can Li, Huanhuan Li, Yinyan Gong, Lengyuan Niu, Xinjuan Liu, Shiqing Xu

Applied Surface Science · 2020 · 35 citations · 49 references

Concepts

Natural SciencesChemical EngineeringChemistryCatalysisPhysical ChemistryTheoretical ChemistryCatalyst DesignCatalytic MaterialsCatalytic MechanismsDensity Functional TheoryHeterogeneous CatalysisMolecular Orbital TheoryCatalyst MechanismsCatalyst Structure - Activity RelationshipsCatalyst Structure-activity RelationshipsCatalytic Reaction MechanismsDensity Functional Theory In Catalysis

References

49

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

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

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Jeff Greeley, Thomas F. Jaramillo, Jacob Bonde et al. · Nature Materials · 2006 · 4.1K citations

Natural Sciences, Chemical Engineering, Materials Science +16

Nitrogen-Doped Graphene as Efficient Metal-Free Electrocatalyst for Oxygen Reduction in Fuel Cells

Liangti Qu, Yong Liu, Jong‐Beom Baek et al. · ACS Nano · 2010 · 3.9K citations

Natural Sciences, Chemical Engineering, Materials Science +17