Theoretical investigation to explore PdSnSe2-n/PdPSe (n = 0, 1, 2) heterostructures as advanced photocatalysts for water splitting applications

IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Applied Surface Science Pub Date : 2025-03-07 DOI:10.1016/j.apsusc.2025.162899
Jia-Yi Lin, Chia-Ying Wu, Chen-Hao Yeh
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Abstract

The photocatalytic water-splitting reaction through semiconductors is a promising approach to converting solar energy into hydrogen, addressing global energy and environmental challenges. This study systematically investigates the photocatalytic properties of two-dimensional (2D) PdSnSe2-n/PdPSe (n = 0, 1, 2) heterostructures using density functional theory (DFT) calculations. Among, PdS2/PdPSe and PdSe2/PdPSe exhibit type-II band alignment with band gaps of 1.24 eV and 1.45 eV, respectively, while PdSSe/PdPSe is unsuitable for photocatalyst due to a type-I band structure. Optical analysis reveals that PdS2/PdPSe and PdSe2/PdPSe demonstrate strong visible-light absorption in the 400 to 600 nm region. Free energy calculations show that the PdPSe monolayer drives the oxygen evolution reaction (OER) with an additional external potential of 1.10 V. In contrast, PdSe2 monolayer is more efficient for the hydrogen evolution reaction (HER), with a free energy change of 0.09 eV. Band edge alignment analysis further confirms that only PdSe2/PdPSe possesses the necessary oxidation and reduction potentials for water splitting. PdSe2/PdPSe exhibits high electron carrier mobility of 683.71 cm2V−1s−1 in the x-direction. The calculated solar-to-hydrogen (STH) efficiency of PdSe2/PdPSe reaches 31.4 %, higher than the isolated monolayers’ counterparts. Therefore, the PdSe2/PdPSe heterostructure represents the best combination for photocatalytic water splitting among the studied structures.

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来源期刊
Applied Surface Science
Applied Surface Science 工程技术-材料科学:膜
CiteScore
12.50
自引率
7.50%
发文量
3393
审稿时长
67 days
期刊介绍: Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.
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Theoretical investigation to explore PdSnSe2-n/PdPSe (n = 0, 1, 2) heterostructures as advanced photocatalysts for water splitting applications Effective removal of Si contamination at the GaN regrowth interface through in-situ etching Improved biocompatibility of durable Si-DLC periodical nanocomposite coatings modified by plasma treatment for medical implants High efficiency removal OBS using a novel Fe-Co co-modified biochar activated peroxymonosulfate: Synergistic effects of Fe and Co Direct S-scheme SnS2/BN heterojunction: A promising photocatalyst for overall water splitting
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