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Figure 1.
Theoretical models and the electron transfer between the Ni4 cluster and substrates.
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Figure 2.
The adsorption energies of all reaction species on different catalysts.
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Figure 3.
The most stable adsorption configurations and EDD diagrams of CH4.
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Figure 4.
The most stable adsorption configurations and EDD diagrams of CO2.
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Figure 5.
The most stable adsorption configurations and EDD diagrams of H2O.
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Figure 6.
The most stable adsorption configurations and EDD diagrams of CO.
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Figure 7.
The most stable adsorption configurations and EDD diagrams of H2.
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Figure 8.
The most stable adsorption configurations and EDD diagrams of (a)–(d) CH, and (e)–(h) C.
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Figure 9.
The most stable adsorption configurations and EDD diagrams of (a)–(d) O, (e)–(h) H, and (i)–(l) OH.
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Figure 10.
The influence of different substrates on Ni-catalyzed methane reforming.
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