Year of publication
2013
Journal
Physical Chemistry Chemical Physics
Issue
20
Volume
15
Starting page
7785
Ending page
7795
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 ...
Keywords
single-crystal surfaces; augmented-wave method; ammonia-synthesis; 1st-principles calculations; structure sensitivity; ruthenium catalysts; molybdenum nitride; adsorption; iron; potassium
Research Areas
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