Dinitrogen activation by zirconium dimer loaded C60
Dinitrogen activation plays an important role in the production of many essential nitrogen based compounds needed for all life. Using density functional theory together with dispersion correction (DFT+D), the activation of molecular nitrogen with a gas phase Zr dimer and a Zr dimer loaded C60 is inv...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2019-05-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5106430 |