Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation
Non-adiabatic chemical reaction refers to the electronic excitation during reactions. This effect cannot be modeled by the ground-state Born–Oppenheimer molecular dynamics (BO-MD), where the electronic structure is at the ground state for every step of ions’ movement. Although the non-adiabatic effe...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-04-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0002318 |