A theoretical investigation of the N2O + SO2 reaction on surfaces of P-doped C60 nanocage and Si-doped B30N30 nanocage
The mechanism of N2O reduction via SO2 on surfaces of P-doped C60 and Si-doped B30N30 by density functional theory were investigated. The P and Si adsorption energies on surface of C60 and B30N30 were calculated to be −287.5 and −312.1 kcal/mol, respectively. The decomposition of C60-P-N2O and B30N3...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-01-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379717308963 |