Physical Chemistry Chemical Physics · 2017 · 98 citations · 62 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryMaterials ChemistryPhysical ChemistryCatalytic MaterialsInteratomic PotentialsSurface EnergeticsSurface PhysicsTransition Metal ChemistryTransition Metal ComplexesFirst-principles ModelingSingle-atom CatalysisSingle-atom Catalyst DesignSingle-atom CatalystsSingle-site CatalystsTransition Metal Clusters
We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C<sub>3</sub>N<sub>4</sub>as single-atom catalysts.
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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