Fig. 5: Electronic structures and reaction mechanism studies of Sc1/8Nd7/8Ru2.
From: Machine learning-assisted Ru-N bond regulation for ammonia synthesis
Calculated band structure of a Ru and Ru element in b NdRu2, c Sc1/8Nd7/8Ru2. d Projected density of states (PDOS) of free N2 and Ru d-band in Ru metal, NdRu2 and Sc1/8Nd7/8Ru2. The inserts show surface structure and electron distribution (yellow, electron rich; sky blue, electron poor) of a N2-adsorbed catalysts. e A comparison of the overlap of the local electron state ranging from −4 to 0 eV between N2 and Ru-IMCs. f Reaction free energy for N2 dissociation and g N2-TPD of Ru, NdRu2 and Sc1/8Nd7/8Ru2. h FT-IR spectra of N2-adsorbed NdRu2 (14N2) and Sc1/8Nd7/8Ru2 (14N2 and 15N2). i H2-TPD of NdRu2 and Sc1/8Nd7/8Ru2. Insert shows the crystal structure of hydrogen incorporated Sc1/8Nd7/8Ru2.
