Ab initio calculations reveal that the rate-limiting transition state during a dynamical process in a semiconductor or an insulator can have a different charge state from that of the initial ground state, rather than the same charge state as generally assumed. Such “transition state redox” effect may significantly lower the activation barrier and can be realized through the hopping of an initial excited state and possibly an electron exchange with the bulk during the dynamical process.
- Guangfu Luo
- Thomas F. Kuech
- Dane Morgan
