DFT based study of transition metal nano-clusters for electrochemical NH3 production
نویسندگان
چکیده
منابع مشابه
DFT based study of transition metal nano-clusters for electrochemical NH3 production.
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 electrode to calculate the free energy profile for the reduction of N2 admolecules and N adatoms on transition metal nanoclusters in...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2013
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c3cp44641g