Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO<sub>2</sub> by CO: First-principles study<xref rid="cpb_28_11_113101fn1" ref-type="fn">*</xref><fn id="cpb_28_11_113101fn1"><label>*</label><p>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.</p></fn>

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 (ΔE_TS34) of the reduction of SO by CO to S over Au₅Mⁿ clusters.