Fig. 6: Theoretical insights into the UOR mechanism on A-NiCoMn-TAC/LDH. | Nature Communications

Fig. 6: Theoretical insights into the UOR mechanism on A-NiCoMn-TAC/LDH.

From: Pronounced orbital-coupled asymmetrically coordinated NiCoMn heterotrimetallic atomic sites enable efficient thousand-hour urea electrooxidation-coupled hydrogen production

Fig. 6: Theoretical insights into the UOR mechanism on A-NiCoMn-TAC/LDH.

The electronic distributions of bonding and anti-bonding orbitals near the Fermi level on a defective NiCo-LDH, and b defective A-NiCoMn-TAC/LDH. Blue balls = Co, purple balls = Ni, brown balls = Mn, red balls = O, and white balls = H. Blue iso-surface = bonding orbitals, and green iso-surface = anti-bonding orbitals. PDOS of c defective NiCo-LDH, and d defective A-NiCoMn-TAC/LDH. Comparisons of PDOS for neighboring metal sites with e VCo, f VNi, and g Ov. h The d-band and p-band centre comparisons. i The PDOS of key intermediates of urea oxidation on the defective A-NiCoMn-TAC/LDH. j The formation energy of defects in NiCo-LDH and A-NiCoMn-TAC/LDH. k The adsorption energy of urea and OH* on defective NiCo-LDH and defective A-NiCoMn-TAC/LDH. l The reaction energy change of urea on defective NiCo-LDH and defective A-NiCoMn-TAC/LDH. Insets are the adsorption configurations of intermediates on A-NiCoMn-TAC/LDH. Blue balls = Co, purple balls = Ni, brown balls = Mn, grey balls = C, dark blue balls = N, red balls = O, and white balls = H.

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