Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization

• Main Authors: Zhang, Xi, Wang, Sanmei, Liu, Yonghui, Li, Lei, Sun, Changqing
• Other Authors: School of Electrical and Electronic Engineering
• Format: Article
• Language: English
• Published: 2017
• Subjects: Nanoparticles; Gold
• Online Access: https://hdl.handle.net/10356/83363; http://hdl.handle.net/10220/42552
• Institution: Nanyang Technological University

Principle behind the highest catalytic ability of the least coordinated gold remains a puzzle. With the aid of density functional theory calculations, we show that in 3-coordinated gold cages (i) the Au–Au bond contracts by 5% in average, (ii) the valance density-of-states shift up to Fermi level w...