DFT based study of transition metal nano-clusters for electrochemical NH 3 production

Jakob G. Howalt, Thomas Bligaard, Jan Rossmeisl, Tejs Vegge
Year of publication: 
Physical Chemistry Chemical Physics

Theoretical studies of the possibility of producing ammonia electrochemically at ambient temperature and pressure without direct N2 dissociation are presented. Density functional theory calculations were used in combination with the computational standard hydrogen ...

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