Phonocatalysis. An ab initio simulation experiment
Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF6 on h-BN surface leads to formation of...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-06-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4955054 |