3d transitional-metal single atom catalysis toward hydrogen evolution reaction on MXenes supports |
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| Affiliation: | 1. School of Physics, Henan Normal University, Xinxiang, 453007, China;2. National Demonstration Center for Experimental Physics Education (Henan Normal University), Xinxiang, 453007, China;1. Hefei National Laboratory for Physical Sciences at the Microscale, CAS Center for Excellence in Nanoscience, iCHEM, University of Science & Technology of China, Hefei, Anhui 230026, PR China;2. College of Materials and Chemical Engineering, Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials, China Three Gorges University, Yichang 443002, PR China;3. School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, Jiangsu 224051, PR China;1. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, Hubei 430070, PR China;2. Department of Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, Sepang, Selangor Darul Ehsan 43900, Malaysia;3. School of Environmental Ecology and Biological Engineering, Wuhan Institute of Technology, Wuhan 430205, China;4. School of Materials Science and Energy Engineering, Foshan University, Foshan 528000, China;1. Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interfere Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China;2. Beijing Key Laboratory of Cloud Computing Key Technology and Application, Beijing Computing Center, Beijing Academy of Science and Technology, Beijing 100094, China |
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| Abstract: | Single atom catalysis involving atomically dispersed metal active sites on the appropriate supports is the effective way to magnify the catalytic efficiency and reduce the cost. By performing the first-principles calculations, we studied the anchoring of 3d transitional-metal single atoms M (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) on the surfaces of MXenes Cr2CO2 and Mo2CO2 and the catalytic activity of the single atom sites for hydrogen evolution reaction (HER). Sixteen single atom sites, M-Cr2CO2 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Cu and Zn) and M-Mo2CO2 (M = Sc, Ti, V, Cr, Mn, Fe and Zn) have been chosen via examining the energetical and thermal stability of the isolated M atoms on the substrates. More importantly, we have calculated the Gibbs free energy change (ΔGH) of H adsorption on the surface of M anchored Cr2CO2 and Mo2CO2 and find that Cr, Fe, Zn on Cr2CO2 and Sc, V on Mo2CO2 are the promising single atom active sites toward HER. Additionally, our results show that M atoms adsorbing turns the nearby sites to be active for catalyzing HER. MXenes Cr2CO2 and Mo2CO2, in terms of the supporting not only stabilize but also works together with the anchored single atom M as active catalyst toward HER. |
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| Keywords: | Hydrogen evolution reaction First-principles MXene Single atom catalysts |
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