Indirect Z-scheme hydrogen production photocatalyst based on two-dimensional GeC/MoSi2N4 van der Waals heterostructures |
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| Affiliation: | 1. Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, 330013, China;2. Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou, 341000, China;3. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha, 410082, China;1. Department of Metallurgical and Materials Engineering, Karadeniz Technical University, 61040, Trabzon, Turkey;2. Department of Metallurgical and Materials Engineering, Gaziantep University, 27310, Gaziantep, Turkey;3. Laboratory for Nuclear and Plasma Physics, Vinča Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia;4. Center of Excellence for Hydrogen and Renewable Energy Convince, Vinča Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001 Belgrade, Serbia;1. Department of Materials Science and Engineering, University of Connecticut, Storrs, CT, 06269, USA;2. Department of Mechanical Engineering, Kennesaw State University, Marietta, GA, 30060, USA;3. Nissan Motor Co., Ltd., Yokosuka, Kanagawa, Japan;4. Nissan Technical Center North America, Farmington Hills, MI, 4833, USA;1. College of Safety and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China;2. Institute of Yellow River Delta Earth Surface Processes and Ecological Integrity, Shandong University of Science and Technology, Qingdao, 266590, China;3. College of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, China;4. Key Laboratory of Marine Environmental Corrosion and Bio-fouling, Institute of Oceanology, Chinese Academy of Sciences, Qingdao, 266071, China;5. School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0595, USA;6. College of Electrical and Automation Engineering, Shandong University of Science and Technology, Qingdao 26590, China |
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| Abstract: | The stacked two-dimensional materials with suitable band gap are crucial for photocatalytic hydrogen production. Here, using first-principles calculations, the GeC/MoSi2N4 heterojunction with a band gap of 1.80 eV is calculated thoroughly. The indirect band alignment of Z-scheme and high carrier mobility boost the separation of electron-hole pairs, allowing more electrons and holes participating in the reactions. Additionally, the band-edge potential perfectly satisfies the requirements for redox potential of water splitting. Furthermore, the Gibbs free energy (−0.552 eV) close to zero indicates the heterojunction can conduct HER exceedingly well, providing a guarantee for photocatalytic hydrogen production. Remarkably, the light absorption coefficient peak is about 1.39 × 105 cm−1 within the visible light range enables the heterojunction to absorb more visible light from the spectrum. In short, results demonstrate the GeC/MoSi2N4 heterojunction is a promising photocatalyst for visible light water splitting, which will pave the way for the development of water splitting hydrogen production. |
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| Keywords: | Indirect Z-scheme Water splitting Photocatalytic Hydrogen production |
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