10.1002/cctc.201900304
ChemCatChem
The adsorption energy of the ammonia is calculated by the following
equitation:
∆E = −(Eꢀꢁꢀꢂꢃ − Eꢄꢅꢀꢂꢃ(ꢆꢆꢆ) − Eꢇꢈꢉ) (1)
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The adsorption energy of the hydrogen is calculated by the following
equitation:
∆E = −(Eꢀꢁꢀꢂꢃ − Eꢄꢅꢀꢂꢃ(ꢆꢆꢆ) − 0.5Eꢈꢊ) (2)
Etotal is the energy of the ammonia or hydrogen on the surface, Emetal(111)
is the energy of the bare metal without adsorption of hydrogen or
ammonia, ENH3and EH2are the energy of ammonia and hydrogen in
gaseous sate, respectively.
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This research was supported by the National Natural Science
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Keywords: Biomass • Furfuryl alcohol • 5-Hydroxymethylfurfural
• Raney Ni • Reductive amination
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