A theoretical evaluation of possible transition metal electro-catalysts for N <sub>2</sub> reduction

Skúlason, Egill; Bligaard, Thomas; Guðmundsdóttir, Sigríður; Studt, Felix; Rossmeisl, Jan; Abild‐Pedersen, Frank; Vegge, Tejs; Jónsson, Hannes; K. Nørskov, Jens

doi:10.1039/c1cp22271f

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A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction

Published in Physical Chemistry Chemical Physics • Dec 7, 2011

Authors:

Egill Skúlason

Thomas Bligaard

Sigríður Guðmundsdóttir

Abstract

Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of ...

Subject

Transition metal

Catalysis

Reduction (mathematics)

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