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FIG. S1: Five the most stable isomers of Fe2O<sup>3</sup> with total spin *S*=4. The binding energies, *E*b, are shown in inserts. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
FIG. 8: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction paths on the (Fe2O3)<sup>3</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
FIG. S5: The temperature dependence of adsorption free energy for NH<sup>3</sup> adsorption on (Fe2O3)*<sup>n</sup>* n=1-4 at 1 atm. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
FIG. 5: (a) The energy profile for H² formation on the kite-like Fe₂O₃ cluster at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
FIG. 10: Reaction barrier (∆G ‡ ) for NH<sup>3</sup> dehydrogenation and H<sup>2</sup> formation reactions on (Fe2O3)*<sup>n</sup>* (*n* = 1−4) clusters. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
FIG. 2: The optimized geometries of NH<sup>3</sup> on (Fe2O3)*<sup>n</sup>* for *n* = 1−4; N−Fe distances (Å) are shown in parentheses along with the partial atomic charges on neighboring atoms. The total spin *S* of the clusters is shown in inserts. | ## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ... | |
"FIG. S4: Five the most stable isomers of (Fe2O3)*<sup>4</sup>* with total spin *S*=20. The binding (...TRUNCATED) | "## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen product(...TRUNCATED) | |
"FIG. S3: Five the most stable isomers of (Fe2O3)<sup>3</sup> with total spin *S*=15. The binding en(...TRUNCATED) | "## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen product(...TRUNCATED) | |
"FIG. 4: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → (...TRUNCATED) | "## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen product(...TRUNCATED) | |
"FIG. 6: (a) The energy profile for H<sup>2</sup> formation on the linear isomer of the Fe2O<sup>3</(...TRUNCATED) | "## Theoretical design of nanocatalysts based on (Fe2O3)*<sup>n</sup>* clusters for hydrogen product(...TRUNCATED) |
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