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

doi:10.1088/1674-1056/ab4cdd

Abstract It is important for environmental protection to search for catalysts with excellent performance and cost-effective to reduce SO₂ by CO. In this work, using first-principles calculation, we have studied the catalytic performance of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters, and showed that, by giving a negative charge to the Au₅M (M=Cu, Ag, Au, Pd) clusters, we could improve the selectivity of SO₂ and avoid effectively catalyst CO poisoning simultaneously. At the same time, the catalytic reaction rate for the reduction of SO₂ by CO with Au₅M^- (M=Cu, Ag, Au, Pd) clusters is greatly improved when the Au₅M clusters are charged. These advantages can be well explained by the charge transfer between the clusters and adsorbed molecules, which means that we can effectively control the performance of the catalyst. The equilibrium structures of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters without or with adsorbed SO₂ or CO molecule are also discussed, and the most stable geometrical structures of Au₅Mⁿ-ML (ML=SO₂, CO, SO, and COS) can be explained very well by the match of orbitals symmetry and density of electron cloud through their frontier molecular orbitals. Considering the catalyst cost (Cu is much cheaper than Ag and Au), selectivity of SO₂, and effectively avoiding the catalyst CO poisoning, we propose that Au₅Cu^- is an ideal catalyst for getting rid of SO₂ and CO simultaneously.

Keywords: bimetallic clusters catalyst first-principles electronic structure

Received: 17 September 2019
Revised: 03 October 2019
Accepted manuscript online:

PACS:	31.15.Ar
	36.40.Cg	(Electronic and magnetic properties of clusters)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: 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.

Corresponding Authors: Shi-Hao Wei
E-mail: weishihao@nbu.edu.cn

Cite this article:

Yan-Ling Hu(胡燕玲), Hao-Ran Zhu(祝浩然), Shi-Hao Wei(韦世豪) Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study 2019 Chin. Phys. B 28 113101

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

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