Catalytic activity for hydrogen evolution reaction of Janus monolayer MoXTe (X=S,Se) |
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| Affiliation: | 1. State Key Laboratory of Information Photonics and Optical Communications and School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing, 100876, China;2. School of Science, Xi''an University of Architecture and Technology, Xi''an 710055, China;3. Shandong Semiconductor Materials and Optoelectronic Information Technology Innovation Center, Ludong University, Yantai 264025, China;4. School of Information and Communications Technology, Beijing University of Posts and Telecommunications, Beijing, 100876, China;1. Purification Equipment Research Institute of CSIC, Handan 056027, Hebei province, People''s Republic of China;2. Institute of Nuclear and New Energy Technology, MOST-USDA Joint Research Centre for Biofuels, Beijing Engineering Research Center for Biofuels, Tsinghua University, Beijing, People''s Republic of China;1. Advanced Instrumentation for Nano-Analytics (AINA), MRT Department, Luxembourg Institute of Science and Technology, 41 Rue Du Brill, L-4422 Belvaux, Luxembourg;2. Chair of Materials Physics, Institute of Materials Science, University of Stuttgart, Heisenbergstr. 3, 70569, Stuttgart, Germany |
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| Abstract: | At present, the precious metal Pt is a common catalyst for large-scale hydrogen evolution reaction (HER) production of hydrogen, but due to its high price and scarcity, finding an innovative catalyst has become the key to electrocatalytic hydrogen evolution. Here, the HER electrocatalytic activity of Janus MoXTe (X = S, Se) monolayers was investigated through first-principles calculations. Mo vacancy, X vacancy and Te vacancy were introduced into 2H, 1T, and 1T’ phase respectively and their stability was studied. The results show that the introduction of vacancy can improve the electrocatalytic hydrogen evolution performance. Particularly, the Gibbs free energies (ΔGH) of Te vacancy of 2H phase MoSTe and MoSeTe are close to zero (ΔGH = 0.03, ?0.05 eV, respectively), and has the highest exchange current density. We further find that the conductivity of 2H phase MoSTe and MoSeTe is enhanced after introducing Te vacancy. In details, H get 1.86 and 1.43 e on VTe in 2H phase MoSTe and MoSeTe. The bond between S and H is more stable, H is better adsorbed on the catalyst, and the performance is improved. Our research provides a strategy for designing MoXTe monolayer electrocatalysts, which are predicted to be employed in HER catalysts with low cost and high performance. |
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| Keywords: | Hydrogen evolution reaction Janus MoXTe monolayers Vacancy Density functional theory |
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