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^†

Energy profile for reduction of SO₂ by CO with Au₅Cu⁻ cluster. The brown, yellow, grey, red, orange, blue, and indigo spheres represent copper, gold, carbon, oxygen, sulfur, platinum, and nickel atoms, respectively. The rectangle figure shows that, for Au₅Ni⁻, S, and CO cannot be combined into COS molecule in the third step of reaction. The ellipse figure shows that, for Au₅Pt, SO molecule lies flat on the Pt–Au (or Pt–Ni) bond in the second elementary step, resulting in a strong combination of SO and Au₅Pt (or Au₅Ni) cluster.