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 frontier molecular orbitals (isosurface value = 0.02) of the Au₅Cu⁻ cluster, CO, and SO₂. HOMO, HOMO-1, HOMO-2 and LUMO, LUMO+1, LUMO+2 represent the highest, second highest, and third highest occupied molecular orbitals and the lowest, second lowest, and third lowest unoccupied molecular orbitals, respectively. Moreover, HOMO and HOMO-1, LUMO, and LUMO+1 are degeneration orbitals. The second column is the first column turned 30° along the vertical axis, and the fourth column is the third column rotated 30° along the horizontal axis. The brown, yellow, grey, red, and golden spheres represent copper, gold, carbon, oxygen, sulfur, respectively.