拓扑绝缘体
密度泛函理论
电子转移
吸附
表面状态
曲面(拓扑)
拓扑(电路)
电子
材料科学
化学物理
分子
纳米技术
物理
凝聚态物理
化学
物理化学
量子力学
数学
几何学
组合数学
作者
Hua Chen,Wenguang Zhu,Di Xiao,Zhenyu Zhang
标识
DOI:10.1103/physrevlett.107.056804
摘要
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 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 Bi(2)Se(3) as a prototype example, and show that the robust TSS can significantly enhance the adsorption energy of both CO and O(2) molecules, by promoting different directions of static 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.
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