Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca2N |
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| Institution: | 1. Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China;2. College of Environmental Science and Engineering, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou 350007, China;1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China;2. University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | Two-dimensional electride Ca2N has strong electron transfer ability and low work function, which is a potential candidate for hydrogen evolution reaction (HER) catalyst. In this work, based on density functional theory calculations, we adopt two strategies to improve the HER catalytic activity of Ca2N monolayer: introducing Ca or N vacancy and doping transition metal atoms (TM, refers to Ti, V, Cr, Mn, Fe, Zr, Nb, Mo, Ru, Hf, Ta and W). Interestingly, the Gibbs free energy ΔGH1 of Ca2N monolayer after introducing N vacancy is reduced to -0.146 eV, showing good HER catalytic activity. It is highlighted that, the HER catalytic activity of Ca2N monolayer can be further enhanced with TM doping, the Gibbs free energy ΔGH1 of single Mo and double Mn doped Ca2N are predicted to be 0.119 and 0.139 eV, respectively. The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca2N monolayer. |
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