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materials Article Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study Tingting Liu 1,2, Yuhong Chen 1,2,*, Haifeng Wang 3, Meiling Zhang 2,4, Lihua Yuan 2 and Cairong Zhang 1,2 ID 1 2 3 4 * Correspondence: lzchenyh@163.com; Tel.: +86-931-297-3780 Received: 15 November 2017; Accepted: 4 December 2017; Published: 7 December 2017 Abstract: The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H2 and Li-β12-borophene/H2 systems are discussed in detail. The results show that H2 is dissociated into Two H atoms that are then chemisorbed on β12-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β12-borophene. Our numerical calculation shows that Li-β12-borophene system can adsorb up to 7 H2 molecules; while 2Li-β12-borophene system can adsorb up to 14 H2 molecules and the hydrogen storage capacity up to 10.85 wt %. Keywords: β12-borophene; Li-decorated; hydrogen storage; first-principles calculations 1. Introduction As the gap between energy supply and demand has become increasingly prominent, sources of renewable energy has been investigated urgently. Hydrogen is an inexhaustible source of clean energy, making it important for society to develop and utilize this energy [1,2]. Hydrogen storage is one of the most critical technical problems in the development of hydrogen energy sources. The average adsorption energy of the ideal physical hydrogen storage method should be between chemical and physical adsorption energy (0.1~0.8 eV) [3,4]. The US Department of Energy (DOE) and the International Energy Agency (IEA) reported that the ideal hydrogen storage capacity should be greater than 5.5 wt % [5]. At present, one of the best types of hydrogen storage methods involves physical adsorption, which results in low adsorption heat, small activation energy, fast hydrogen adsorption and desorption, and reversible cyclization performance. Carbon nanomaterials have become a hotspot of physical hydrogen storage materials due to their characteristics of a large specific surface area, good adsorption kinetic properties and reversible hydrogen storage [6,7]. However, clean carbon nanomaterials adsorb H2 molecules with weak binding capacity, which means that they have low hydrogen storage capacity and are not ideal. Therefore, it is essential to find a suitable physical adsorbent. Recently, 2D (two-dimensional) borophene created from Boron elements was artificially synthesized [8]. Although there are many theoretical studies about the possible 2D borophene structure [9], only three types of stable structures have been synthesized for borophene so far [8,10]. Borophene’s unique metal properties, mechanical properties, and optical properties have State Key Laboratory of Advanced Processing and Recycling of No-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China; ttlLUT@163.com (T.L.); zhcrxy@lut.cn (C.Z.) School of Science, Lanzhou University of Technology, Lanzhou 730050, China; zhangml_2000@126.com (M.Z.); yuanlh@lut.cn (L.Y.) Department of Physics, College of Science, Shihezi University, Xinjiang 832003, China; whfeng@shzu.edu.cn The School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China Materials 2017, 10, 1399; doi:10.3390/ma10121399 www.mdpi.com/journal/materialsPDF Image | Li-Decorated Borophene as Potentia for Hydrogen Storage
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