| AVS 58th Annual International Symposium and Exhibition | |
| Late Breaking Session | Friday Sessions |
| Session SS2-FrM |
| Session: | Surface Science Late Breaking Session |
| Presenter: | Hua Chen, The University of Tennessee, Knoxville |
| Authors: | H. Chen, The University of Tennessee, Knoxville W. Zhu, The University of Tennessee, Knoxville and ORNL D. Xiao, Oak Ridge National Laboratory Z. Zhang, Univ. of Sci. and Tech. of China and The Univ. of Tennessee, Knoxville |
| Correspondent: | Click to Email |
Surface states—the electronic states emerging as a solid material terminates at a surface—are usually vulnerable to contaminations and defects. The robust topological surface state(s) (TSS) on the three-dimensional topological insulators (3DTI) provide a perfect platform for exploiting surface states in less stringent environments. Employing first-principles density functional theory calculations, we demonstrate that the TSS can play a vital role in facilitating surface reactions by serving as an effective electron bath. We use CO oxidation on gold-covered Bi2Se3 as a prototype example, and show that the robust TSS can significantly enhance the adsorption energy of both CO and O2 molecules, by promoting different directions of electron transfer. The concept of TSS as an electron bath may lead to new design principles beyond the conventional d-band theory of heterogeneous catalysis.
*H. Chen, W. G. Zhu, D. Xiao, and Z. Y. Zhang, Phys. Rev. Lett. 107, 056804 (2011)