Microscopic mechanism of plasmon-mediated photocatalytic H2 splitting on Ag-Au alloy chain

doi:10.1088/1674-1056/ad123d

Abstract Alloy nanostructures supporting localized surface plasmon resonances has been widely used as efficient photocatalysts, but the microscopic mechanism of alloy compositions enhancing the catalytic efficiency is still unclear. By using time-dependent density functional theory (TDDFT), we analyze the real-time reaction processes of plasmon-mediated H₂ splitting on linear Ag-Au alloy chains when exposed to femtosecond laser pulses. It is found that H₂ splitting rate depends on the position and proportion of Au atoms in alloy chains, which indicates that specially designed Ag-Au alloy is more likely to induce the reaction than pure Ag chain. Especially, more electrons directly transfer from the alloy chain to the anti-bonding state of H₂, thereby accelerating the H₂ splitting reaction. These results establish a theoretical foundation for comprehending the microscopic mechanism of plasmon-induced chemical reaction on the alloy nanostructures.

Keywords: plasmon photocatalysis time-dependent density functional theory (TDDFT)

Received: 02 November 2023
Revised: 01 December 2023
Accepted manuscript online: 05 December 2023

PACS:	31.15.ee	(Time-dependent density functional theory)
	36.40.Sx	(Diffusion and dynamics of clusters)
	82.30.Hk	(Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange))

Fund: Project supported by the National Key Research and Development Program of China (Grant Nos. 2020YFA0211300 and 2021YFA1201500), the National Natural Science Foundation of China (Grant Nos. U22A6005, 92150110, 12074237, and 12304426), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2024JC-JCQN-07), the Fundamental Science Foundation of Shaanxi Province, China (Grant No. 22JSZ010), and the Fundamental Research Funds for Central Universities (Grant Nos. GK202201012 and GK202308001).

Corresponding Authors: Lei Yan, Zhenglong Zhang
E-mail: yanlei@snnu.edu.cn;zlzhang@snnu.edu.cn

Cite this article:

Yuhui Song(宋玉慧), Yirui Lu(芦一瑞), Axin Guo(郭阿鑫), Yifei Cao(曹逸飞), Jinping Li(李金萍), Zhengkun Fu(付正坤), Lei Yan(严蕾), and Zhenglong Zhang(张正龙) Microscopic mechanism of plasmon-mediated photocatalytic H₂ splitting on Ag-Au alloy chain 2024 Chin. Phys. B 33 033101

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Microscopic mechanism of plasmon-mediated photocatalytic H2 splitting on Ag-Au alloy chain

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Microscopic mechanism of plasmon-mediated photocatalytic H₂ splitting on Ag-Au alloy chain