Design of Bimetallic Active Sites via Transition Metal Doping JANUS In2S2X for Highly Selective Photocatalytic CO2 Reduction

Chi, Yuhua; Chen, Zhengnan; Ji, Mengxin; Cai, Wei; Ren, Hao; Zhao, Wen; Guo, Wenyue

doi:10.3390/catal15060567

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Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction

by

Yuhua Chi

^*,

Zhengnan Chen

,

Mengxin Ji

,

Wei Cai

,

Hao Ren

,

Wen Zhao

and

Wenyue Guo

^*

Shandong Key Laboratory of Intelligent Energy Materials, School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China

^*

Authors to whom correspondence should be addressed.

Catalysts 2025, 15(6), 567; https://doi.org/10.3390/catal15060567 (registering DOI)

Submission received: 21 April 2025 / Revised: 30 May 2025 / Accepted: 3 June 2025 / Published: 8 June 2025

(This article belongs to the Special Issue Modeling and Simulation of Next-Generation Catalytic Materials for Energy and Environment Applications)

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Abstract

A rational design strategy for active sites on the catalyst surface can effectively enhance CO₂ reduction reaction (CO₂RR) selectivity. Transition metal atoms from the fourth (Sc-Ni) and fifth (Y-Mo, Ru-Pd) periods were doped onto the In₂S₂X (X = Se, Te) surface to control bimetallic active sites. The study showed that the d-band center’s position of the dopant atom significantly influences CO₂RR selectivity. Cations with positive d-band centers further from the Fermi level are more inclined towards CH₂O, while those with negative d-band centers closer to the Fermi level favor HCOOH; cations with d-band centers near the Fermi level exhibit a strong preference for CH₃OH. This study systematically elucidates the intrinsic mechanisms and offers a significant theoretical foundation for developing highly selective photocatalysts.

Keywords: photocatalyst; selectivity; CO₂ reduction reaction; DFT; the d-band center

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MDPI and ACS Style

Chi, Y.; Chen, Z.; Ji, M.; Cai, W.; Ren, H.; Zhao, W.; Guo, W. Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction. Catalysts 2025, 15, 567. https://doi.org/10.3390/catal15060567

AMA Style

Chi Y, Chen Z, Ji M, Cai W, Ren H, Zhao W, Guo W. Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction. Catalysts. 2025; 15(6):567. https://doi.org/10.3390/catal15060567

Chicago/Turabian Style

Chi, Yuhua, Zhengnan Chen, Mengxin Ji, Wei Cai, Hao Ren, Wen Zhao, and Wenyue Guo. 2025. "Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction" Catalysts 15, no. 6: 567. https://doi.org/10.3390/catal15060567

APA Style

Chi, Y., Chen, Z., Ji, M., Cai, W., Ren, H., Zhao, W., & Guo, W. (2025). Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction. Catalysts, 15(6), 567. https://doi.org/10.3390/catal15060567

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Design of Bimetallic Active Sites via Transition Metal Doping JANUS In₂S₂X for Highly Selective Photocatalytic CO₂ Reduction

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