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cond-mat.mtrl-sci2022★ 2 cited
Structure and optical properties of polymeric carbon nitrides from atomistic simulations
Changbin Im, Björn Kirchhoff, Igor Krivtsov +3
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization s…
cond-mat.mtrl-sci2021
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
Björn Kirchhoff, Aleksei Ivanov, Egill Skúlason +3
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt…