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Rate Limitations in Ammonia Production Redefined by Catalyst

Ab initio simulations of N2 interaction with the Ru/C12A7 catalysts. Character of the charge redistribution between C12A7 substrate and deposited Ru clusters is shown for the stoichiometric (a) and the electride (b) C12A7. (c,d) Adsorption energies of N2 on C12A7-supported Ru, charge transfer in the process of N2 dissociation (N2(g)+ Ru ? 2N(ad) +Ru) and the corresponding energy gain (?E). In Ru/C12A7:O2– system (c), N2 and N accept electron charge from the Ru cluster, making it positively charged. In Ru/C12A7:e– (d), the electron charge is transferred from the substrate, leaving the Ru cluster nearly neutral. N2(g), N2(ad) and N(ad) represent N2 in gas phase, adsorbed N2, and adsorbed nitrogen atom, respectively. (Source: Tokyo Institute of Technology) arrow back Image Zoom
Ab initio simulations of N2 interaction with the Ru/C12A7 catalysts. Character of the charge redistribution between C12A7 substrate and deposited Ru clusters is shown for the stoichiometric (a) and the electride (b) C12A7. (c,d) Adsorption energies of N2 on C12A7-supported Ru, charge transfer in the process of N2 dissociation (N2(g)+ Ru ? 2N(ad) +Ru) and the corresponding energy gain (?E). In Ru/C12A7:O2– system (c), N2 and N accept electron charge from the Ru cluster, making it positively charged. In Ru/C12A7:e– (d), the electron charge is transferred from the substrate, leaving the Ru cluster nearly neutral. N2(g), N2(ad) and N(ad) represent N2 in gas phase, adsorbed N2, and adsorbed nitrogen atom, respectively. (Source: Tokyo Institute of Technology)
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