Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO2 by CO: First-principles study*

Project supported by the National Natural Science Foundation of China (Grant No. 11375091), the Natural Science Foundation of Zhejiang, China (Grant No. LY18A040003), the Natural Science Foundation of Ningbo, China (Grant No. 2018A610220), and the K.C. Wong Magna Fund in Ningbo University, China. The computation was performed in the Supercomputer Center of NBU.

Hu Yan-Ling, Zhu Hao-Ran, Wei Shi-Hao
       

The desorption energy ( E ads SO ) of SO molecule desorbed from Au5Mn clusters and the potential barrier (ΔETS34) of the reduction of SO by CO to S over Au5Mn clusters.